Catalysis and Reaction

Engineering Division 2020

Held at the 2020 AIChE Annual Meeting

Online 16 – 20 November 2020

Volume 1 of 2

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VOLUME 1

(19A) CATALYTIC REACTION PATHWAYS AND PROCESS SYNTHESIS FOR BIOMASS CONVERSION TO HIGH-VALUE CHEMICALS FOR ORGANIC DYE AND POLYMER APPLICATIONS ...... 1 Hochan Chang, Ishan Bajaj, George W. Huber, Christos T. Maravelias, James A. Dumesic

(19B) SUPERACID POLYMER CATALYSTS FOR HYDROXYMETHYLFURFURAL PRODUCTION ...... 2 Ibeh S. Omodolor, Sarah A. Walz, Subhash Kalidindi, Vimantha Bamunuarachchi, Ravikumar Gogar, Sridhar Viamajala, Dr. Maria R. Coleman, Ana Alba-Rubio

(19C) RATES OF LEVOGLUCOSANOL HYDROGENOLYSIS OVER BRØNSTED AND LEWIS ACID SITES ON PLATINUM SILICA-ALUMINA CATALYSTS SYNTHESIZED BY ATOMIC LAYER DEPOSITION ...... 3 Siddarth Krishna, Lifeng Zhang, Ive Hermans, George W. Huber, Thomas F. Kuech, James A. Dumesic

(19D) TUNING PERFORMANCE OF KETONE PARTIAL OXIDATION OVER SUPPORTED VOX AND ITS UTILIZATION: SELECTIVE MALEIC ANHYDRIDE PRODUCTION FROM LEVULINIC ACID OXIDATIVE SCISSION...... 4 Ran Zhu, Anargyros Chatzidmitriou, Bowei Liu, Siwen Wang, Jesse Bond

(19E) SELECTIVE REDUCTION OF CARBOXYLIC ACIDS TO ALDEHYDES OVER PROMOTED MOO3 CATALYST ...... 5 Laura A. Gomez, Mallikharjuna R. Komarneni, Jennifer A. Gutierrez, Steven Crossley

(19F) NOBLE METAL CATALYZED KETONE HYDROGENATION WITH MICROKINETIC MODELING ...... 6 Xin Gao, Andreas Heyden, Omar Abdelrahman, Jesse Bond

(19H) BIFUNCTIONAL RU@N-DOPED MESOPOROUS CARBON CATALYSTS FOR CATALYTIC TRANSFER HYDROGENOLYSIS OF BIO-DERIVED POLYOLS ...... 7 Wenxiang Zhang, Mingyu Zhao, Quanxing Zhang, Yurou Song, Jinyao Wang, Chaohe Yang, Xin Jin

(21A) SYSTEMATIC AND TRIAL AND ERROR FREE APPROACH TO SCREENING DIFFERENT POSSIBLE REGIMES FOR A (1,1) ORDER GAS LIQUID IRREVERSIBLE REACTION TAKING GAS FILM RESISTANCE INTO ACCOUNT ...... 8 Damaraju Phaneswararao

(21C) EFFECTS OF INITIAL LIQUID HEIGHT ON GAS DISTRIBUTION IN MAJOR COLUMN DIAMETER CENTER-RISING AIRLIFT REACTOR ...... 45 Fan Zhong, Xingwang Zhang, Yu Zhang, Yujia Ma, Rui Cao Sr., Yansheng Liu Sr., Mingyou Liang, Yongjun Liu Jr.

(21D) INNOVATIVE DESIGN OF SEMI BATCH REACTOR USED FOR CATALYTIC LIQUID PHASE EPOXIDATION OF PROPYLENE TO PROPYLENE OXIDE ...... 46 Waheed. A. Almasry (27C) COMPUTATIONAL MODELING OF INTERFACIAL ELECTRIC FIELDS PERTAINING TO ELECTROCHEMICAL PROTON-COUPLED ELECTRON TRANSFER ...... 47 Robert Warburton, Phillips Hutchison, William Lake, Alexander Soudackov, Sharon Hammes-Schiffer

(27D) PROBING INTERFACIAL REACTIVITY IN METAL/METAL-OXIDE ELECTROCATALYSTS ...... 48 Rituja Patil, Stephen House, Thomas Allen, James R. McKone

(27E) ROLE OF OH* IN THE ALKALINE HYDROGEN EVOLUTION REACTION...... 49 Ian T. McCrum, Marc T. M. Koper

(27F) IMPORTANCE OF PROTON SOURCES DURING PROTON-COUPLED ELECTRON TRANSFER IN CATHODIC REDUCTION REACTIONS ...... 50 Carlos Morales-Guio

(27G) IN-SITU SIMULATION OF JAGGED PT NANOWIRE FOR HYDROGEN EVOLUTION REACTION ...... 51 Geun Ho Gu, Juhyung Lim, Chengzhang Wan, Tao Cheng, Bosi Peng, Sungwon Kim, Changhyeok Choi, Juhwan Noh, Juhwan Kim, William A. Goddard III, Xiangfeng Duan, Yousung Jung

(27H) REDOX-MEDIATED CDS PHOTOCATALYTIC PANEL FOR OVERALL WATER SPLITTING WITH GAS SEPARATION ...... 52 Tianshuo Zhao, Rito Yanagi, Shu Hu

(30A) HYDROTHERMAL HYDROGENATION OF CROTONIC ACID OVER ACTIVATED CARBON AND NICKEL CATALYSTS ...... 53 Diane V. Gubatanga, Osamu Sawai, Teppei Nunoura

(30C) EFFECT OF HYDROTHERMAL TREATMENT TEMPERATURE ON SURFACE MORPHOLOGY AND OXYGEN FUNCTIONALITY OF HYDROCHAR PRODUCED FROM CELLULOSE ...... 54 Nepu Saha, Kyle McGaughy, Toufiq Reza

(30D) BATCH TO CONTINUOUS: SCALE-UP OF HYDROTHERMAL PROCESSING OF FOOD WASTE ...... 55 Aristidis Mihalos, Geoffrey Tompsett, Michael T. Timko, Paul Yelvington, Alex D. Paulsen

(30E) COMPREHENSIVE CHARACTERIZATION OF THE WATER-SOLUBLE FRACTION PRODUCED FROM HYDROTHERMAL LIQUEFACTION OF FOOD WASTE ...... 56 Hengameh Bayat, Jacqueline M. Jarvis, Mostafa Dehghanizadeh, Catherine E. Brewer

(30F) REACTION MECHANISMS AND KINETICS TOWARDS HIGHLY SELECTIVE CATALYTIC CONVERSION OF BIO-BASED 5-HMF TO VALUE-ADDED CHEMICALS WITH BIMETALLIC NICKEL-BASED CATALYSTS ...... 57 Brett Pomeroy, Miha Grilc, Blaž Likozar

(30G) SELECTIVE CATALYTIC HYDROGENATION OF LEVULINIC ACID OVER RU NANOCLUSTER SUPPORTED ON TIO2 AND TITANATE NANOTUBES ...... 59 Yiming Zhang, David Chadwick

(36A) DUAL FUNCTION MATERIALS FOR POINT-SOURCE AND DIRECT AIR CAPTURE OF CO2 AND COMBINED CONVERSION TO FUEL ...... 69 Chae Woon Jeong, Robert Farrauto (36B) MATERIALS EXHIBITING BIOMIMETIC CARBON FIXATION AND SELF-REPAIR: A REACTION ENGINEERING ANALYSIS OF CARBON FIXING MATERIALS ...... 70 Dorsa Parviz, Daniel Lundberg, Seon-Yeong Kwak, Hyunah Kim, Michael Strano

(36C) OXIDATIVE DEHYDROGENATION OF ETHANE TO ETHYLENE OVER DUAL- FUNCTION ADSORBENT/CATALYST MATERIALS ...... 71 Ahmed Al-Mamoori, Turki Alghamdi, Ali Rownaghi, Fateme Rezaei

(36D) OPERANDO STUDY OF CO2 HYDROGENATION REACTION CATALYZED BY IN2O3-BASED CATALYSTS ...... 72 Xueqiang Zhang, Monika Blum

(36E) CHALLENGES IN IMPLEMENTING IN2O3 CATALYST FOR CO2 HYDROGENATION TO METHANOL: H2O EFFECT AND STABILITY ...... 73 Xiao Jiang, Xiaowa Nie, Stephen Purdy, Xinwen Guo, Krista S. Walton, Chunshan Song, Zili Wu

(36F) CO2 HYDROGENATION OVER INVERSE CEOX-CU CATALYSTS ...... 74 Hope O. Otor, Ibeh S. Omodolor, Kapiamba Kashala Fabrice, Cheng-Han Li, Joerg Jinschek, Sridhar Viamajala, Ana Alba-Rubio

(36H) CO 2 HYDROGENATION TO ETHANOL OVER PD/BI 2 O 3 CATALYSTS: THE SYNERGISTICEFFECT OF PD PARTICLE SIZE AND SURFACE OXYGEN VACANCY ...... 75 Yang Xiao, Feng Jiang, Guomin Xiao, Arvind Varma

(344G) SELECTIVE CO2 HYDROGENATION AND FISCHER-TROPSCH SYNTHESIS OVER FE/CO SUPPORTED ON ZSM-5 TANDEM CATALYSTS ...... 76 Renjie Liu, Marc Porosoff

(45A) DISCOVERY OF LIGHT-DRIVEN HYDROGEN EVOLUTION CATALYSTS USING HIGH THROUGHPUT SIMULATION, EXPERIMENTS AND MACHINE LEARNING ...... 77 John R. Kitchin, Zachary Ulissi, Jill E. Millstone, Stefan Bernhard

(45B) HIGH THROUGHPUT SCREENING OF ALLOY STRUCTURES FOR PROPANE DEHYDROGENATION REACTION ...... 78 Ranga Rohit Seemakurthi, Siddharth Deshpande, Yinan Xu, Fabio H. Ribeiro, Jeffrey T. Miller, Jeffrey Greeley

(45C) THEORY-GUIDED, INTERPRETABLE MACHINE LEARNING FINDS PREDICTIVE GEOMETRIC STRUCTURE-PROPERTY RELATIONSHIPS FOR CHEMISORPTION ON ALLOYS ...... 79 Jacques Esterhuizen, Bryan R. Goldsmith, Suljo Linic

(45D) TRENDS IN CATALYST STABILITY AND REACTIVITY: EXTRACTING PHYSICAL INSIGHTS USING SIMPLE DATA-DRIVEN APPROACHES ...... 80 Tej Choksi, Lavie Rekhi, Verena Streibel, Paulami Majumdar, Jeffrey Greeley, Frank Abild- Pedersen

(45E) ORIENTEERING IN AN UNCHARTED CHEMICAL SPACE: SEARCHING FOR AN OPTIMAL BIMETALLIC NANOCATALYST ...... 82 James Dean, Giannis Mpourmpakis

(45F) PHYSICS INFORMED MACHINE LEARNING OF CHEMISORPTION AT METAL SURFACES ...... 83 Shih-Han Wang, Siwen Wang, Noushin Omidvar, Luke Achenie, Hongliang Xin (45G) IMPROVED CATALYST PREDICTIONS WITH MACHINE LEARNING COUPLED ALCHEMICAL PERTURBATION DENSITY FUNCTIONAL THEORY ...... 84 Charles Griego, Lingyan Zhao, Karthikeyan Saravanan, John A. Keith

(48A) TANDEM METAL NANOPARTICLE-OXIDASE CATALYSIS FOR SELECTIVE OXIDATION REACTIONS ...... 85 Joseph Brindle, Chinmay Verma, Patrick Nelson, Michael Nigra

(48B) A REDOX-ACTIVE HYDROGEL MEDIATES ELECTRON TRANSFER FOR EFFICIENT ELECTROSYNTHETIC HYDROGEN EVOLUTION VIA THREE CLASSES OF HYDROGENASES ...... 86 John C. Ruth, Ross D. Milton, Wenyu Gu, Alfred M. Spormann

(48C) CHARACTERIZING THE BIOCATALYTIC PROPERTIES OF CYTOSOLICALLY EXPRESSED PENICILLIN G ACYLASE FROM E. COLI FOR THE SYNTHESIS OF CEPHALEXIN AND COMPARISON WITH ßF24A MUTANT ...... 87 Patrick R. Harris, Andreas Bommarius, Martha A. Grover, Ronald Rousseau

(48F) DYNAMICS OF THE UREA-UREASE REACTION IN CSTR – EXPERIMENTS AND DETAILED MODEL ...... 88 Frantisek Muzika, Lenka Schreiberova, Igor Schreiber

(48G) CA@ZIF-L-STABILIZED PICKERING INTERFACIAL CATALYTIC SYSTEM FOR EFFICIENT CO2 CONVERSION ...... 89 Jiafu Shi, Yang Zhao, Yiying Sun, Xueying Wang, Yu Chen

(48H) IMMOBILIZATION OF THREONINE ALDOLASE AND ITS APPLICATION IN THE SYNTHESIS OF CHIRAL ß-HYDROXY-A-AMINO ACID ...... 90 Kaitong Chen

(50A) A TUNEABLE PROCESS FOR THE CONVERSION OF LIGNIN TO JET FUEL OVER MOLYBDENUM CARBIDE CATALYSTS ...... 91 Michael Stone, William P. Mounfield III, Ana R. C. Morais, Eric Anderson, Gregg T. Beckham, Yuriy Román-Leshkov

(50C) INVESTIGATING THE ROLE OF SOLID ACID SITES IN SURFACE REACTIONS OF A MODEL SUGAR ...... 92 Sean Najmi, Andrew Medford, Carsten Sievers

(50D) MECHANISM OF POLYOL HYDRODEOXYGENATION ON MOLYBDENUM CARBIDE SUPPORTED COPPER CATALYST: A COMBINED DFT AND MICROKINETIC MODELING STUDY ...... 93 Kyung-Eun You, Salai C. Ammal, Zhexi Lin, Weiming Wan, Jingguang G. Chen, Andreas Heyden

(50E) STRUCTURE-SENSITIVE CATALYTIC GLYCEROL OXIDATION ON LATE TRANSITION METALS ...... 94 Geet Gupta, Luke Roling

(50G) SELECTIVE HYDRODEOXYGENATION OF 1,4-ANHYDROERYTHRITOL TO TETRAHYDROFURAN OVER MOOX-PD/TIO2 CATALYSTS ...... 95 Sandra Albarracín-Suazo, Blake Macqueen, Jochen Lauterbach, Yomaira J. Pagan-Torres

(50H) LOW-TEMPERATURE HYDRODEOXYGENATION BY POLYOXOMETALATE- SUPPORTED PD1 SINGLE-ATOM CATALYSTS ...... 96 Max J. Hülsey, Geng Sun, Philippe Sautet, Ning Yan (62B) ELECTRONIC STRUCTURE TUNING OF CU-FREE INTERMETALLIC ELECTROCATALYSTS FOR CO REDUCTION ...... 97 Ezra L. Clark, Brian Seger, Ib Chorkendorff

(62C) DESIGNING ELECTROLYTES FOR SELECTIVE AND SUSTAINABLE ELECTROCARBOXYLATION WITHOUT USING SACRIFICIAL ANODES ...... 98 Nathan Corbin, Dengtao Yang, Karthish Manthiram

(62D) SURFACE PH MEASUREMENT ON AQUEOUS CO2 REDUCTION ELECTROCATALYSTS USING A ROTATING RING DISK ELECTRODE ...... 99 Brian M. Tackett, Thomas Moffat

(62E) FLOW ELECTROLYSER MASS SPECTROMETRY ANALYSIS (FEMS) OF CO ELECTROREDUCTION ...... 100 Bjorn Hasa, Matthew Jouny, Bingjun Xu, Feng Jiao

(62F) MECHANISTIC INSIGHT INTO CO2 ELECTROREDUCTION OVER SINGLE-ATOM CATALYST PLATFORM VIA OPERANDO INFRARED SPECTROSCOPY ...... 101 Aditya Prajapati, Meenesh R. Singh, Vikas Berry, Ngoc Hoang Lan Ngyuen

(62G) CO2 ELECTROCATALYSIS: GDE REACTOR STANDARDS AND PROTOCOLS ...... 102 David Wakerley, Sarah Lamaison, Daniel Corral, Thomas F. Jaramillo, Christopher Hahn

(62H) MULTISCALE MODELING OF MEMBRANE ELECTRODE ASSEMBLIES (MEAS) FOR VAPOR-FED ELECTROCHEMICAL REDUCTION OF CO2 ...... 103 Alexis T. Bell

(106A) MOLECULAR DESIGN BLUEPRINTS: CATALYSTS AND PRINCIPLES FROM NEW SIMULATION AND MACHINE LEARNING TOOLS ...... 104 Heather J. Kulik, Aditya Nandy, Daniel Harper, Michael Taylor, Chenru Duan, Fang Liu, Jon Paul Janet, Naveen Arunachalam

(106B) MACHINE LEARNING QUANTUM TUNNELING IN THE KINETICS OF CHEMICAL REACTIONS ...... 105 Stephanie Valleau

(106C) IMPROVED CATALYST DESIGN AND PERFORMANCE THROUGH APPLICATION OF MACHINE LEARNING ALGORITHMS ...... 106 Foster Agblevor, Luke Achenie

(106D) IMPROVING THE REUSABILITY OF MACHINE LEARNING MODELS FOR MATERIALS ...... 107 Matthew M. Montemore, Gbolade O. Kayode, Chukwudi F. Nwaokorie

(106E) THE OPEN CATALYST PROJECT DATASET ...... 108 Lowik Chanussot, Abhishek Das, Javier Heras-Domingo, Siddharth Goyal, Caleb Ho, Thibaut Lavril, Aini Palizhati, Devi Parikh, Morgane Riviere, Muhammed Shuaibi, Kevin Tran, Zachary Ulissi, Junwoong Yoon, C. Lawrence Zitnick

(106F) ACTIVE-LEARNING FRAMEWORK FOR THE DISCOVERY OF NOVEL MATERIALS FOR CATALYSIS ...... 109 Kirsten T. Winther, Raul A. Flores, Ankit Jain, Michal Bajdich, Thomas Bligaard

(106G) IDENTIFYING INTERACTION TRENDS BETWEEN SINGLE METAL ATOMS AND MODIFIED MGO(100) SUPPORTS WITH STATISTICAL LEARNING ...... 110 Chun-Yen Liu, Shijia Zhang, Daniel Martinez, Meng Li, Thomas P. Senftle (106H) HOW TO FIX SOME OF OUR ERRORS VIA DATA SCIENCE ...... 111 Dionisios G. Vlachos

(126A) FRONTIERS IN WATER OXIDATION ELECTROCATALYSIS ...... 112 Astrid M. Müller

(126B) EXPLORING STABILITY AND ACTIVITY TRENDS IN TRANSITION METAL DOPED STRONTIUM IRIDATE FOR THE OXYGEN EVOLUTION REACTION IN ACID ...... 113 Jane Edgington, Linsey Seitz

(126C) THE IMPORTANCE OF ACTIVATION BARRIERS IN DESIGNING OPTIMAL ACTIVE SITES FOR THE OXYGEN EVOLUTION REACTION ...... 114 Craig Plaisance, Simeon D. Beinlich, Karsten Reuter

(126D) UNDERSTANDING THE STABILITY OF HIGHLY ACTIVE CATALYSTS FOR THE OXYGEN EVOLUTION REACTION USING FIRST-PRINCIPLES SIMULATIONS ...... 115 Abhinav S. Raman, Roshan Patel, Aleksandra Vojvodic

(513AT) BREAKING ACIDIC OXYGEN EVOLUTION STABILITY BY TUNING ELECTRONIC CORRELATIONS OF STRAINED RUOX NANOSHEETS WITH W AND ER ...... 116 Shaoyun Hao Sr., Guokui Zheng Jr., Xingwang Zhang

(126F) EFFECT OF ELECTRIC FIELD ON KINETIC MODELING OF THE ORR: RATIONALIZING PH BEHAVIOR OF METAL AND OXIDE ORR CATALYSTS ...... 117 Sara R. Kelly, Charlotte Kirk, Karen Chan, Jens Norskov

(126G) MATERIALS DISCOVERY: NON-PRECIOUS METAL CATALYSTS FOR THE OXYGEN REDUCTION REACTION ...... 128 Melissa Kreider, G. T. Kasun Kalhara Gunasooriya, Seoin Back, Zhenbin Wang, Yunzhi Liu, Michaela Burke Stevens, Robert Sinclair, Jens Norskov, Thomas F. Jaramillo

(126H) COMPOSITIONS, STRUCTURES, AND PROPERTIES OF MESOPOROUS-FE,N- CONTAINING CARBON MATERIALS FOR OXYGEN- AND SULFUR-REDUCTION ELECTROCATALYSTS ...... 129 Shona Becwar, Zachariah Berkson, Ziyang Wei, Philipp Selter, Walter Rosas, Anders Palmqvist, Philippe Sautet, Bradley F. Chmelka

(178B) A HETEROGENEOUS SYSTEM FOR ALKANE REARRANGEMENT: A MEANS TO DEPOLYMERIZE POLYETHYLENE AT LOW TEMPERATURE (< 200°C) ...... 131 Lucas D. Ellis, Yuriy Román-Leshkov, Gregg T. Beckham

(178C) VISUALIZATION OF CATALYST PORE USAGE DURING CRACKING POLYOLEFIN CRACKING BY CONFOCAL FLUORESCENCE MICROSCOPY ...... 132 Ina Vollmer, Bert M. Weckhuysen, Michael Jenks

(178D) KINETIC MONTE CARLO SIMULATIONS OF POLY(STYRENE PEROXIDE) CHEMICAL RECYCLING ...... 134 Onur Dogu, Pieter P. Plehiers, Ruben Van De Vijver, Paul H. M. Van Steenberge, Dagmar R. D'Hooge, Kevin Van Geem

(178E) UNDERSTANDING THE ORIGIN OF LONG-CHAIN ALKANE HYDROGENOLYSIS SELECTIVITY FOR THE CHEMICAL UPCYCLING OF WASTE POLYOLEFINS ...... 135 Julie Rorrer, Yuriy Román-Leshkov

(178F) CURRENT TRENDS AND FUTURE PLASTICS ...... 136 Meltem Urgun-Demirtas (178G) AIR AND AIR/STEAM GASIFICATION OF POLYMERS IN A SEMI-BATCH REACTOR SYSTEM FOR H2 AND CO PRODUCTION ...... 137 Scott Ryan Svadlenak, Katherine Paul, Skip E. Rochefort, Konstantinos Goulas

(228A) CHEMISTRY AND CATALYSIS OF NANO-STRUCTURED CARBIDES, NITRIDES AND OXIDES ...... 138 Aleksandra Vojvodic

(228C) DETERMINING THE ELECTRONIC STRUCTURE AND THE THERMODYNAMIC STABILITY OF IRON COMPLEXES IN NITROGEN-DOPED CARBON: A COMPUTATIONAL STUDY ...... 139 Michael Ayiania, Aidan Garcia, Alyssa Hensley, Kyle Groden, Yong Wang, Manuel Garcia- Perez, Jean-Sabin McEwen

(228D) SURFACE ENGINEERING OF EARTH-ABUNDANT FE CATALYSTS FOR SELECTIVE HYDRODEOXYGENATION OF PHENOLICS IN LIQUID PHASE ...... 140 Jianghao Zhang, Junming Sun, Libor Kovarik, Mark Engelhard, Lei Du, Berlin Sudduth, Houqian Li, Yong Wang

(228E) SINGLE-METAL ATOM ON A LOW-DIMENSIONAL POROUS SURFACES TOWARD METHANE ACTIVATION PROCESS: APPLICATION TO METHANE TO LIQUID FEED STOCK CONVERSION ...... 141 Dominick Filonowich, Miguel Luna, Thalia Quinn, Pabitra Choudhury

(228F) TUNING THE IN-SITU STABILITY OF SINGLE ATOM CATALYSTS SUPPORTED ON DEFECTIVE HEXAGONAL BORON NITRIDE ...... 142 Roberto Schimmenti, Manos Mavrikakis

(228G) PREPARATION OF FUNCTIONAL HEXAGONAL BORON NITRIDE AND ITS CATALYTIC APPLICATIONS ...... 143 Bin Liu, Jiayi Xu, Song Liu, Huiyuan Zhu, Jeffrey Comer, James H. Edgar

(228H) IDENTIFICATION OF A SINGLE-ATOM CATALYST FOR ELECTROCHEMICAL AMMONIA SYNTHESIS BASED ON TRANSITION METAL DOPED GRAPHENE-LIKE GAN ...... 144 Lesheng Li, John Mark P. Martirez, Emily A. Carter

(233A) ELUCIDATING DOPING EFFECTS ON THE CATALYTIC ACTIVITY OF LIGAND PROTECTED GOLD NANOCLUSTERS FOR THE ELECTROCHEMICAL REDUCTION OF CO2 ...... 145 Anantha Venkataraman Nagarajan, Site Li, Dominic Alfonso, Douglas R. Kauffman, Rongchao Jin, Giannis Mpourmpakis

(233B) PLASMON-ENHANCED ELECTROCHEMICAL REDUCTION OF CARBON DIOXIDE AT A COPPER-SILVER CATHODE ...... 146 Elizabeth R. Corson, Ananya Subramani, Robert Kostecki, Jeffrey J. Urban, Bryan D. McCloskey

(233C) MICROBIAL ELECTRO-METHANOGENESIS COUPLED WITH IN-SITU HYDROGEN GENERATION FOR BIOGAS UPGRADING ...... 147 Buddhinie S. Jayathilake, Simon H. Pang, Swetha Chandrasekaran, Megan C. Freyman, Jörg S. Deutzmann, Frauke Kracke, Alfred M. Spormann, Sarah Baker

(233D) ETHANOL STEAM REFORMING ON SOFC SYSTEM WITH INTERNAL CATALYST REFORMING LAYER ...... 148 Martinus Dewa, Su Ha, M. Grant Norton (233E) ENGINEERING OF RUTHENIUM-IRON OXIDE COLLOIDAL HETEROSTRUCTURES LEADS TO IMPROVED YIELDS IN CO2 HYDROGENATION TO HYDROCARBONS ...... 149 Aisulu Aitbekova, Emmett Goodman, Liheng Wu, Alexey Boubnov, Adam S. Hoffman, Simon R. Bare, Matteo Cargnello

(233F) UNDERSTANDING CATALYST NUCLEARITY AND LOCAL COORDINATION AT INTERFACES TO CONTROL CO2 HYDROGENATION ...... 150 Yifeng Zhu, John L. Fulton, Jian Zheng, Libor Kovarik, Johannes A. Lercher, Oliver Y. Gutiérrez

(513AM) METAL PHOSPHIDES AS HIGHLY ACTIVE CATALYSTS FOR CO2 HYDROGENATION REACTIONS ...... 151 Matthew Bown, Miriam Joyce, Qi Zhang, Tomás Ramirez-Reina, Melis S. Duyar

(241A) FAST PYROLYSIS OF POLYOLEFINS IN A FLUIDIZED BED REACTOR: A ROUTE FOR WASTE PLASTIC RECYCLING ...... 152 Joseph Weiner, David Dayton, Michael Weber, Hsu Chiang, Saurabh Maduskar, Phillip Cross

(241B) CHEMICAL RECYCLING OF MIXED PLASTICS IN THE ELECTRONIC WASTE USING SOLVENT-BASED PROCESSING ...... 153 Lester Anderson, Wan-Ting (Grace) Chen

(241C) RADIO FREQUENCY DRIVEN CATALYTIC REACTORS FOR PORTABLE GREEN CHEMISTRY ...... 154 Naveen K. Mishra, Nutan Patil, Micah J. Green, Benjamin Wilhite

(241F) COUPLING WATER ELECTROLYSIS AND HYDROGENATION CHEMISTRIES USING METAL OXIDE BRONZES ...... 155 Evan V. Miu, Yifan Deng, Götz Veser, Giannis Mpourmpakis, James R. McKone

(241G) ANALYSIS OF CONTINUOUS REACTIVE CRYSTALLIZATION PROCESS TO BETA-LACTAM ANTIBIOTICS VIA GREEN CHEMISTRY CRITERIA ...... 156 Matthew A. McDonald, Colton Lagerman, Patrick R. Harris, Hossein Salami, Martha A. Grover, Ronald Rousseau, Andreas Bommarius

(241H) HYDROTHERMAL WATER A SOLVENT, REACTANT AND CATALYST FOR SUSTAINABLE CATALYTIC ENGINEERING ...... 157 Laura Quintana-Gomez, Mariya Konstantinova, Gareth Davies, James McGregor

(255A) MICROFLUIDIC SYNTHESIS OF TITANIA MICROPARTICLES WITH TUNABLE MORPHOLOGIES ...... 158 Zachary S. Campbell, Daniel Jackson, Jacob Lustik, Amur K. Al-Rashdi, Jeffrey A. Bennett, Fanxing Li, Milad Abolhasani

(255B) A PACKED-BED DIELECTRIC BARRIER DISCHARGE MICROPLASMATRON FOR CHARACTERIZATION OF PLASMA-LIQUID MULTIPHASE FLOWS ...... 159 Yukun Liu, Ryan Hartman

(255C) DATA-DRIVEN OPTIMIZATION OF MICROWAVE-ASSISTED CONTINUOUS- FLOW MICROREACTOR FOR BIOMASS-DERIVED CARBOHYDRATES' CONVERSION ...... 160 Tai-Ying Chen, Montgomery Baker-Fales, Dionisios G. Vlachos

(255D) SCALABLE SYNTHESIS OF SELECTIVE HYDRODEOXYGENATION CORE-SHELL PD@TIO2 NANOCATALYSTS ...... 161 Pinaki Ranadive, Alexander Spanos, Nicholas Brunelli (255E) REACTION DYNAMICS: OVERCOMING CATALYTIC LIMITATIONS USING TEMPERATURE OSCILLATIONS ...... 162 Cameron Armstrong, Andrew R Teixeira

(255F) OPTIMIZATION OF A 3-D ISOTHERMAL DEVELOPING LAMINAR FLOW MODEL OF A MONOLITH REACTOR FEATURING FIRST ORDER REACTIONS ...... 163 Farah Al Duweesh, Vasilios Manousiouthakis

(255G) CONVERTING A GAS CHROMATOGRAPH TO MICROFLOW REACTOR CAPABLE OF VAPOR-PHASE KINETIC MEASUREMENTS ...... 164 Gaurav Kumar, Anargyros Chatzidmitriou, Omar Abdelrahman, Paul Dauenhauer

(255H) THE ROLE OF MIXING IN THE SIZE AND POLYDISPERSITY OF GOLD NANOPARTICLES SYNTHESISED IN MICROREACTORS ...... 165 Yunhu Gao, Laura Torrente-Murciano

(437A) DETERMINING THE EFFECT OF WATER DURING THE CATALYTIC REDUCTION OF PROPANAL TO ALCOHOLS ON RU-BASED CATALYSTS ...... 166 Neeru Chaudhary, Zhenwei Wu, Alyssa Hensley, Junnan Shangguan, Di Wu, Ya-Huei (Cathy) Chin, Jean-Sabin McEwen

(437B) EFFECTS OF HYDROPHILICITY ON ALDOL CONDENSATION AND ESTERIFICATION REACTIONS OF ACETALDEHYDE AND ETHANOL OVER TI-BEA CATALYSTS ...... 168 Zhongyao Zhang, Claudia E. Berdugo-Diaz, Daniel T. Bregante, Hongbo Zhang, David Flaherty

(437C) INVESTIGATING THE INFLUENCE OF CO-SOLVENTS ON ACID CATALYZED, CONDENSED PHASE BIOMASS REACTIONS USING MOLECULAR DYNAMICS AND METADYNAMICS...... 169 José Carlos Velasco Calderón, Shang Jiang, Samir H. Mushrif

(437D) SELECTIVE EXTRACTION OF FURFURAL AND 5- HYDROXYMETHYLFURFURAL FROM MIXED LIGNOCELLULOSIC BIOMASS-DERIVED FEEDSTOCKS IN BIPHASIC SOLVENT SYSTEMS ...... 170 Zhaoxing Wang, Souryadeep Bhattacharyya, Dionisios G. Vlachos

(437E) MESOSCALE REACTION-DIFFUSION PHENOMENA GOVERNING LIGNIN-FIRST BIOMASS FRACTIONATION ...... 171 Nicholas E. Thornburg, M. Brennan Pecha, David G. Brandner, Michelle L. Reed, Josh V. Vermaas, William E. Michener, Rui Katahira, Todd B. Vinzant, Thomas D. Foust, Bryon S. Donohoe, Xiaowen Chen, David A. Sievers, Edward J. Wolfrum, Yuriy Román-Leshkov, Peter N. Ciesielski, Gregg T. Beckham

(437F) A COMBINED CFD AND EXPERIMENTAL STUDY ON THE ADSORPTION OF BIOMASS DERIVED MOLECULES IN PACKED BED MICROREACTORS ...... 172 Athanasios Kritikos, Yung Wei Hsiao, Dionisios G. Vlachos, Marianthi Ierapetritou, George Tsilomelekis

(437G) DESIGN AND CHARACTERIZATION OF A MICROFIXED-BED FOR REACTIVE SEPARATIONS OF HMF ...... 173 Yung Wei Hsiao, Dionisios G. Vlachos (102B) INFLUENCING ALUMINUM PROXIMITY IN MFI ZEOLITES USING MIXTURES OF STRUCTURE-DIRECTING AGENTS AND CONSEQUENCES FOR BRØNSTED ACID- CATALYZED METHANOL DEHYDRATION ...... 174 Claire T. Nimlos, Alexander Hoffman, Young Gul Hur, John Di Iorio, David Hibbitts, Rajamani Gounder

(102C) FINNED ZEOLITE CATALYSTS WITH ENHANCED MASS TRANSPORT PROPERTIES ...... 196 Heng Dai, Yufeng Shen, Taimin Yang, Choongsze Lee, Donglong Fu, Ankur Agarwal, Thuy T. Le, Michael Tsapatsis, Jeremy C. Palmer, Bert M. Weckhuysen, Paul Dauenhauer, Xiaodong Zou, Jeffrey D. Rimer

(239A) REDUCED ORDER AND HIGHER ORDER MODELS FOR BUBBLING FLUIDIZED BED REACTORS ...... 197 Ray Cocco, Manuk Colakyan

(239B) DEM-CFD ANALYSES OF FLEXIBLE FIBER FLUIDIZATION ...... 198 Yiyang Jiang, Zhaosheng Yu, Xia Hua, Carl R. Wassgren, Jennifer S. Curtis, Yu Guo

(239D) NONMECHANICAL CONTROL OF SOLIDS FLOWS IN CHEMICAL LOOPING SYSTEMS ...... 199 T. M. Knowlton, John Findlay, Reddy Karri

(274A) MEET THE LEADERS: ENGINEERING FOR INCLUSION PANEL DISCUSSION ...... 200 Kelsey Kettelhut

(102D) ADDRESSING THE CHALLENGE OF MANUFACTURING HIGHLY SILICEOUS ZEOLITES ...... 201 Joshua Pacheco, Bjorn Moden, Hong-Xin Li

(102G) UNDERSTANDING ATOMIC-SCALE COMPOSITIONS, STRUCTURES, AND PROPERTIES OF PT-ZEOLITE CATALYSTS ...... 202 Tsatsral Battsengel, Bradley F. Chmelka

(82B) ACIDIC OXYGEN EVOLUTION REACTION ACTIVITY-STABILITY RELATIONSHIPS IN RU-BASED PYROCHLORES ...... 203 McKenzie A. Hubert, Anjli M. Patel, Alessandro Gallo, Eduardo Valle, Micha Ben-Naim, Joel Sanchez, Jens Norskov, Laurie A King, Michal Bajdich, Thomas F. Jaramillo

(82D) FABRICATING MULTICOMPONENT PHOTOCATALYSTS USING ATOMIC LAYER DEPOSITION ...... 204 Dominik Benz, Bert (H. T.) Hintzen, J. Ruud Van Ommen

(82F) ENGINEERING CATALYSIS AT SOLID–SOLID INTERFACES USING NON- PRECIOUS MIXED METAL OXIDES FOR ENERGY STORAGE IN BATTERIES ...... 205 Samji Samira, Siddharth Deshpande, Charles A. Roberts, Jeffrey Greeley, Eranda Nikolla

(82G) FIRST PRINCIPLES STUDIES OF OXYGEN CYCLE ELECTROCATALYSIS: MULTIFUNCTIONAL MATERIALS AND REACTIVITY TRENDS ...... 206 Zhenhua Zeng, Jeffrey Greeley

(82H) S-MODIFIED MXENES FOR HYDROGEN EVOLUTION REACTION - A COMPUTATIONAL APPROACH ...... 207 Luke Johnson, Brandon Burghardt, Eric Chen, Xing Meng, Aleksandra Vojvodic (111A) TRACKING THE ELEMENTARY KINETICS AND DYNAMIC EVOLUTION OF MOLECULAR STRUCTURES DURING BIOMASS PYROLYSIS ...... 209 Ziwei Wang, Matthew Neurock

(111B) EVOLUTION OF CELLULOSE STRUCTURE THROUGHOUT BIOMASS DECONSTRUCTION IN GAMMA-VALEROLACTONE ...... 210 Elise B. Gilcher, Theodore Walker, Nathaniel Kuch, Catherine F. M. Clewett, Brian G. Fox, Thatcher W. Root, James A. Dumesic

(111C) THEORETICAL ANALYSIS OF THE PERIODIC TRENDS IN THE ALDOL CONDENSATION OF ACETALDEHYDE OVER ISOLATED METAL SITES ...... 211 Branden Leonhardt, Alexis T. Bell

(111D) ALDOL CONDENSATION OF CYCLOPENTANONE AND ACETONE ON MGO: A MECHANISM STUDY BY DFT ...... 212 Yu Yan, Duong T. Ngo, Daniel E. Resasco, Bin Wang

(111E) COMPUTATIONAL ANALYSIS OF KINETICS OF KETONIZATION AND ALDOL CONDENSATION ON ISOLATED ZIRCONIUM SITES ...... 213 Lance A. Bettinson, Shylesh Sankaranarayanapilla, Alexis T. Bell, Martin Head-Gordon

(111F) OXYGENATE REACTIONS OVER PDCU/PDAG CATALYST: ROLE OF SYNERGISTIC EFFECTS ...... 214 Tanmayi Bathena, Truc Phung, Scott Ryan Svadlenak, Konstantinos Goulas

(111G) COMPUTATIONAL INSIGHTS INTO THE DIRECT ACYLATION OF 2- METHYLFURAN WITH ACETIC ACID OVER PHOSPHOTUNGSTIC ACID AND H-BEA ZEOLITE ...... 215 Tso-Hsuan Chen, Stavros Caratzoulas, Omar Abdelrahman, Dionisios G. Vlachos

(111H) UNDERSTANDING SOLVENT AND PRETREATMENT EFFECTS ON THE SURFACE CHEMISTRY OF SMALL OXYGENATES ON MOLYBDENUM TRIOXIDE ...... 216 Sean Najmi, Mathew Rasmussen, Chaoyi Chang, Giada Innocenti, Eli Stavitski, James Medlin, Andrew Medford, Carsten Sievers

(127A) ISOLATED HETERONUCLEAR DIATOMIC PAIR AND CONTROLLING THEIR SUP[PORTS' MORPHOLOGY FOR HIGHLY ACTIVE CO2 ELECTROREDUCTION ...... 217 Youzhi Li

(127B) HETEROATOM TRANSITION METAL BASED CATALYSTS FOR HIGH EFFICIENCY ELECTROCHEMICAL CO2 REDUCTION REACTION TO HYDROCARBONS ...... 218 Mohammadreza Esmaeilirad, Alireza Kondori, Mohammad Asadi

(127D) STUDY OF CARBON SUPPORTED CUPD ALLOY NANOPARTICLES WITH PD- RICH SURFACE FOR THE ELECTROCHEMICAL INTERCONVERSION BETWEEN CO2 AND FORMATE ...... 219 Wei Jyun Wang, Su Ha, Louis Scudiero

(127E) AN INVESTIGATION OF SURFACE-FUNCTIONALIZED ELECTROCATALYSTS FOR EFFICIENT CO2 REDUCTION TO MULTI-CARBON PRODUCTS ...... 220 Gastón O. Larrazábal, Ib Chorkendorff, Brian Seger (127F) CO2 ELECTROREDUCTION ON MODIFIED CU CATALYSTS: USING SUBSURFACE DOPANTS TO ENHANCE CATALYTIC PERFORMANCE ...... 221 Fanglin Che, Yansong Zhou, Min Liu, Chengqin Zou, Zhiqin Liang, Phil De Luna, Haifeng Yuan, Jun Li, Zhiqiang Wang, Haipeng Xie, Hongmei Li, Peining Chen, Eva Bladt, Rafael Quintero-Bermudez, Tsun-Kong Sham, Sara Bals, Johan Hofkens, David Sinton, Gang Chen, Edward Sargent

(127H) INSIGHT INTO ELECTROLYTE AND ION EFFECTS IN CARBON DIOXIDE REDUCTION ELECTROCATALYSIS ...... 222 Thomas Ludwig, Karen Chan, Jens Norskov

(186A) FIRST PRINCIPLE INSIGHTS INTO MOLECULAR TRANSFORMATIONS THAT CONTROL ELECTROCHEMICAL ORGANIC SYNTHESIS IN THE PRODUCTION OF PHARMACEUTICAL AND CHEMICAL INTERMEDIATES...... 223 Matthew Neurock, Sagar Udyavara

(186C) INSIGHT INTO NONAQUEOUS SOLVENT TRANSITION METAL INTERFACES FROM FIRST PRINCIPLES CALCULATIONS ...... 224 Thomas Ludwig, Karen Chan, Jens Norskov

(186D) INDIUM (HYDROXY)OXIDE FILMS ON PLATINUM NANOPARTICLES FOR CO ELECTROOXIDATION ...... 225 Jeffrey S. Lowe, Christina W. Li, Jeffrey Greeley

(186E) VAPOR-FED MEMBRANE ELECTRODE ASSEMBLIES FOR ELECTROCHEMICAL OXIDATION ...... 226 Julie C. Fornaciari, Adam Z. Weber, Alexis T. Bell

(186F) RESONANCE-PROMOTED FORMIC ACID OXIDATION VIA DYNAMIC ELECTROCATALYSIS ...... 227 Joshua Gopeesingh, M. Alexander Ardagh, Manish Shetty, Paul Dauenhauer, Omar Abdelrahman

(186G) INVESTIGATION OF THE AQUEOUS, LOW-TEMPERATURE, ANODIC ELECTROCATALYTIC CONVERSION OF METHANE TO OXYGENATES AT PT SURFACES ...... 228 Sadi Gurses, Coleman Kronawitter

(186H) ELUCIDATING SELECTIVITY DETERMINING ELEMENTARY STEPS FOR ETHANOL ELECTROOXIDATION ON PT (100) VIA COMBINED MOLECULAR DYNAMICS AND DFT ANALYSIS ...... 229 Siddharth Deshpande, Jeffrey Greeley

(219A) FINDING OPTIMAL REACTION ROUTES IN CHEMICAL REACTION NETWORKS ...... 230 Jana M. Weber, Zhen Guo, Pietro Liò, Alexei A. Lapkin

(219B) KINEXNS (KINETICS OF REACTIONS): AN OPEN SOURCE PYTHON PACKAGE FOR CHEMICAL KINETIC MODELING ...... 232 Chowdhury Ashraf, Jim Pfaendtner

(219C) ARTIFICIAL INTELLIGENCE WITH MICROREACTORS FOR THE ACTIVITY AND MECHANISM OF A ZIRCONOCENE-CATALYZED OLEFIN POLYMERIZATION ...... 233 Benjamin Rizkin, Ryan Hartman

(219D) MESO-KINETIC TRANSIENT OPTIMIZATION VIA MACHINE LEARNING ...... 234 M. Ross Kunz, Rakesh Batchu, Yixiao Wang, Adam Yonge, Andrew Medford, Zongtang Fang, Denis Constales, Gregory Yablonsky, Rebecca Fushimi (219E) IMPROVING MICROKINETIC MODELS OF CATALYTIC REACTIONS USING MACHINE LEARNING ...... 235 Srinivas Rangarajan, Huijie Tian

(219H) CHARACTERIZING COMPLEX SOLVENT ENVIRONMENTS IN ACID- CATALYZED REACTIONS USING MOLECULAR DYNAMICS SIMULATIONS AND 3D CONVOLUTIONAL NEURAL NETS ...... 236 Shengli Jiang, Alex K. Chew, Weiqi Zhang, Reid C. Van Lehn, Victor M. Zavala

(513CD) A DATA DRIVEN INVESTIGATION OF CATALYTIC UPGRADING OF ETHANE TO ETHYLENE OVER GA/AL2O3 ...... 239 Maximilian R. Cohen, Weiqi Chen, Dionisios G. Vlachos

(314A) MODELING STUDIES OF TRAPPING AND CONVERSION OF NOX AND HYDROCARBONS IN A STRUCTURED CATALYTIC REACTOR: PD/SSZ-13 AND PD/PT/BEA ...... 240 Mugdha Ambast, Abhay Gupta, Michael P. Harold

(314B) A MACHINE LEARNING TOOL FOR THERMAL RUNAWAY PREDICTION OF CHEMICAL REACTORS ...... 242 Yang Xiao, Pratik Potdar, Kaida Liu, Shiyan Wang, Arvind Varma, Guomin Xiao

(314C) BIFURCATION ANALYSIS OF OXIDATIVE COUPLING OF METHANE IN SHORT MONOLITH/GAUZE/WIRE-MESH REACTORS ...... 243 Bhaskar Sarkar, David West, Vemuri Balakotaiah

(314D) IDENTIFICATION OF OPTIMAL CATALYST DISTRIBUTIONS IN HEAT EXCHANGER REACTORS ...... 244 Sunjeev Venkateswaran, Benjamin Wilhite, Costas Kravaris

(314E) MICROWAVE HEATING OF PACKED BED REACTOR ...... 245 Fanglin Che, Himanshu Goyal, Dionisios G. Vlachos

(314F) SYNTHETIC PACKED BED GENERATION AND CONTACT MODIFICATIONS FOR CFD SIMULATIONS OF INDUSTRIAL-SCALE, FIXED-BED REACTORS ...... 246 Martin Kutscherauer, Gerhard Mestl, Sebastian Böcklein, Thomas Turek, Gregor D, Wehinger

(314G) MODELING AND OPTIMIZATION OF INDUSTRIAL ETHYLENE OXIDE REACTOR FOR DEPLOYING REAL-TIME OPTIMIZATION CONTROL LAYER ...... 248 Sahin Sarrafi, Stepan Spatenka, Mayank Patel, Yaman Arkun, Ahmet K. Avci, Yasar S. Kabak

(327A) KINETICS OF FRIEDEL CRAFTS ACYLATION OF 2-METHYLFURAN WITH OCTANOIC ANHYDRIDE AND AL-MCM-41...... 249 Ankita Naik, Kristeen Joseph, M. Alexander Ardagh, Manish Shetty, Paul Dauenhauer

(327B) ADVANCES IN CATALYTIC HYDROPROCESSING FOR THE PRODUCTION OF HIGH QUALITY LUBE BASE STOCKS ...... 250 Jason McMullan

(327C) CATALYTIC EVALUATION OF SULFATED METAL OXIDE CATALYSTS FOR THE SOLVENT-FREE TERT-BUTYLATION OF PHENOL ...... 251 Adam Zuber, Aditya Khandare, Shreyas Acharya, Justin Marlowe, George Tsilomelekis

(327D) ARTIFICIAL NEURAL NETWORK AIDED SCALE-UP OF A MULTI-TUBULAR REACTOR FOR THE OXIDATIVE DEHYDROGENATION OF BUTYLENE TO BUTADIENE ...... 252 Dela Quarme Gbadago, Sungwon Hwang (327E) A PARADIGM SHIFT IN CATALYST STABILITY FOR TOLUENE ALKYLATION WITH METHANOL ...... 253 Deependra Parmar, Seunghyeok Cha, Taha Salavati-Fard, Lars C. Grabow, Jeffrey D. Rimer

(327F) ACTIVITY ENHANCEMENT AND KINETICS OF NH3 OXIDATION ON PT/AL2O3:RATE ENHANCEMENT BY BALL MILLING AND STRUCTURE SENSTIVITY EFFECTS ...... 254 Ghosh Rajat, Pritpal Singh Dhillon, Michael P. Harold, Di Wang

(327G) NOVEL MULTIFUNCTIONAL ORGANOCATALYSTS AND CONTINUOUS FLOW PLATFORM FOR SUSTAINABLE CHEMICAL TRANSFORMATION...... 256 Abdo-Alslam Alwakwak, Fateme Rezaei, Ali Rownaghi

(364A) THE INFLUENCE OF FUEL-NITROGEN ON SOOT FORMATION ...... 257 Matthew J. Montgomery, Hyunguk Kwon, Yuan Xuan, Charles S. McEnally, Lisa D. Pfefferle

(364B) EXPLORING THE CATALYTIC COMBUSTION MECHANISM OF HYDROXYLAMMONIUM NITRATE USING RMG-CAT ...... 258 Christopher Blais, Mary Lou Nadeau, Emily Mazeau, David Farina Jr., Nathan Harms, Yoshihiko Tsuchiyama, Richard H. West

(364C) EFFECTS OF PREPARATION PARAMETERS FOR MO-MODIFIED V-BASED SCR CATALYST ON SIMULTANEOUS HG(0) OXIDATION AND NO REDUCTION ...... 259 Can Li, Joo-Youp Lee

(364D) POLY(OXYMETHYLENE) ETHERS: POTENTIAL DIESEL FUELS WITH LOW SOOTING TENDENCIES ...... 260 Junqing Zhu, Fan Liang Chan, Thomas D. Foust, Stephen Lucas, Matthew J. Montgomery, Lisa D. Pfefferle, Kenneth F. Reardon, Bret C. Windom, Charles S. McEnally

(364E) SYNERGISTIC EFFECT INVESTIGATION ON CO-GASIFICATION OF CHICKEN MANURE AND PETCOKE ...... 261 Ming Liu, Fanghua Li, Haifeng Liu, Wang Chi-Hwa

(364F) DEVELOPMENT OF CAPACITY-ENHANCED OXYGEN CARRIERS FOR CHEMICAL LOOPING COMBUSTION BY EXPLOITING SOLID SOLUTION SYSTEMS ...... 262 Wen Liu

(364G) A MULTI-PHASE MULTI-COMPONENT FLAMELET GENERATED MANIFOLD FOR SPRAY COMBUSTION SIMULATIONS ...... 263 Xu Zhang, Chien-Pin Chen

(364H) COUPLING CHEMICAL LOOPING COMBUSTION OF SOLID FUELS WITH ADVANCED STEAM CYCLES FOR CO2 CAPTURE: A PROCESS MODELLING STUDY ...... 264 Wen Liu

(383A) AB INITIO ESTIMATION OF THERMOPHYSICAL PROPERTIES OF BIOMASS- RELEVANT COMPOUNDS ...... 265 Ishan Pandey, Chau-Chyun Chen, Joshua Howe

(383B) ESTIMATION OF BIOMASS PYROLYSIS OIL OLIGOMER PROPERTIES THROUGH ANALYSIS WITH HIGH RESOLUTION MASS SPECTROMETRY COUPLED WITH REACTION MODELING ...... 266 Evan Terrell, Manuel Garcia-Perez (383C) SELECTIVE PRODUCTION OF GLYCOLALDEHYDE VIA HYDROTHERMAL PYROLYSIS OF GLUCOSE: EXPERIMENTS AND MICROKINETIC MODELING ...... 267 Pavlo Kostetskyy, Matthew W. Coile, Joshua M. Terrian, Jake W. Collins, Kevin J. Martin, James Brazdil, Linda Broadbelt

(383D) MECHANISTIC INSIGHTS INTO THE ROLE OF ALKALINE EARTH METALS IN PRIMARY AND SECONDARY REACTIONS DURING CELLULOSE PYROLYSIS ...... 268 Vineet Maliekkal, Gregory G. Facas, Paul Dauenhauer, Matthew Neurock

(383E) EFFECT OF HZSM-5 ZEOLITE TREATED WITH TPAOH ON THE PRODUCTION OF AROMATIC HYDROCARBONS FROM MICROWAVE ASSISTED CATALYTIC FAST PYROLYSIS (MACFP) OF RICE HUSK ...... 269 Zhaoying Li, Zhaoping Zhong, Bo Zhang, Wei Wang, Gabriel Seufitelli, Fernando Resende

(383F) INVESTIGATING PRIMARY DECOMPOSITION PATHWAYS OF CELLULOSE DURING THE PYROLYSIS PROCESS USING FIRST PRINCIPLES METHODS...... 270 Arul Mozhi Devan Padmanathan, Samir H. Mushrif

(427A) SCALING RELATIONS IN HOMOGENEOUS CATALYSIS: ANALYZING THE BUCHWALD-HARTWIG AMINATION REACTION ...... 271 Megha Anand, Jens Norskov

(427B) LINEAR FREE ENERGY RELATIONSHIPS FOR MOLECULAR CATALYSTS: PROMISE OR PIPE DREAM? ...... 272 Zhenzhuo Lan, Shaama Mallikarjun Sharada

(427C) BREAKING THE RULES: OPEN SHELL SYSTEMS BREAK STRONG SCALING RELATIONS AND ALLOW DISCOVERY OF MATERIALS WITH IMPROVED MULTIPLE PROPERTY TARGETING ...... 273 Aditya Nandy, Chenru Duan, Heather J. Kulik

(427D) STABILITY AND DYNAMICS OF SUBNANOMETER CLUSTERS IN A CO ATMOSPHERE VIA MACHINE LEARNING-ASSISTED MULTISCALE MODELING ...... 274 Yifan Wang, Ya-Qiong Su, Emiel Hensen, Dionisios G. Vlachos

(427E) A GRAPH THEORY-BASED APPROACH TO DETERMINE UNIQUE CONFIGURATIONS OF MULTIDENTATE ADSORBATES AND HIGH ADSORBATE COVERAGES FOR HETEROGENEOUS CATALYSIS ...... 275 Siddharth Deshpande, Jeffrey Greeley

(427F) FREE ENERGIES CALCULATIONS OF METHANOL-PT(111) UNDER LIQUID SOLVENT: DEVELOPMENT AND ASSESSMENT OF AN INTERFACIAL FORCE FIELD ...... 276 Paul Meza-Morales, Rachel B. Getman

(427G) PREDICTING DIFFUSION BARRIERS IN ALLOY NANOCATALYSTS USING A TRANSITION-STATE CLUSTER EXPANSION ...... 277 Chenyang Li, Tim Mueller

(472A) IMPROVED FUEL CELL PERFORMANCE INCORPORATING A NOVEL IONIC LIQUID-FUNCTIONALIZED ELECTROLYTE ...... 278 Yawei Li, Timothy Van Cleve, Yossef A. Elabd, Joshua Snyder, K. C. Neyerlin

(472C) ELECTROCHEMICAL OXYGEN-ATOM TRANSFER REACTIONS ...... 280 Karthish Manthiram (472D) ACCELERATED DISCOVERY OF STABLE AND ACTIVE MATERIALS FOR OXYGEN ELECTROCATALYSIS ...... 281 G. T. Kasun Kalhara Gunasooriya, Zhenbin Wang, Melissa Kreider, Ya-Rong Zheng, Michaela Burke Stevens, Thomas F. Jaramillo, Ib Chorkendorff, Jens Norskov

(472E) EFFECTS OF IRON DOPING OF COBALT OXIDE NANOPARTICLES ON WATER ADSORPTION AND SPLITTING ...... 282 Anthony Curto, Zhaozong Sun, Jeppe Lauritsen, Aleksandra Vojvodic

(472F) ELECTROCHEMICAL SYNTHESIS OF PURE H2O2 SOLUTIONS UP TO 20% BY WEIGHT USING OXYGEN AND WATER IN A SOLID ELECTROLYTE ...... 283 Haotian Wang

(472G) TUNING THE COMPOSITION OF SILICON OXIDE OVERLAYERS TO CONTROL THE PERFORMANCE OF PLATINUM ELECTROCATALYSTS ...... 284 Marissa Beatty, Daniel Esposito, Eleanor Gillette

(472H) DESIGN STRATEGIES FOR EFFICIENT MIXED METAL OXIDE ELECTROCATALYSTS: CORRELATING MEASURABLE OXIDE PROPERTIES WITH ELECTROCATALYTIC PERFORMANCE ...... 285 Samji Samira, Xiang-Kui Gu, Eranda Nikolla

(586A) STYRENE HYDROFORMYLATION ON RH-BASED INTERMETALLIC CATALYSTS ...... 286 Geet Gupta, Minda Chen, Wenyu Huang, Luke Roling

(586B) PT SINGLE-ATOM FORMATION AND NANO-CLUSTERING TRIGGERED BY DYNAMIC SURFACE RECONSTRUCTIONS OF AN OXIDE SUPPORT ...... 287 Arvin Kakekhani, Sayan Banerjee, Andrew M. Rappe, Jens Norskov

(586D) ACTIVE SITE REQUIREMENT FOR ETHYLENE HYDROGENATION ON INTERMETALLICS ...... 288 Haoran He, Anish Dasgupta, Randall Meyer, Robert Rioux, Michael Janik

(586E) THE PERFORMANCE OF PDXAU1-X RCT-SIO2 FOR THE PARTIAL OXIDATION OF ALCOHOLS: EFFECTS OF MOLECULAR WEIGHT AND OPERATING TEMPERATURE ON SELECTIVITY AND CONVERSION...... 289 Amanda Filie, Karin Nguyen, Tanya Shirman, Alexandre Foucher, Eric A. Stach, Joanna Aizenberg, Robert J. Madix, Cynthia M. Friend

(586F) QUANTIFYING THE ROLE OF SUBSURFACE HYDROGEN ON THE H2-D2 EXCHANGE ACTIVITY OF AGXPD1-X ALLOYS ...... 290 Nicholas Golio, Irem Sen, Zhitao Guo, Andrew J. Gellman

(586G) CATALYST CHANGES AT THE ATOMIC LEVEL STUDIED USING NANOCRYSTAL CATALYSTS ...... 291 Matteo Cargnello, Emmett Goodman, Aaron Johnston-Peck, Elisabeth Dietze, Frank Abild- Pedersen, Simon R. Bare, Philipp Plessow

(513CK) SELECTIVE HYDROGENATION OF ACETYLENE OVER CU-PD AND AG-PD CATALYSTS ...... 292 Madelyn R. Ball, Keishla R. Rivera-Dones, Elise B. Gilcher, Samantha F. Ausman, Cole W. Hullfish, Edgard A. Lebron, James A. Dumesic

(671B) POLAR APROTIC SOLVENT AND ALKALI METAL ION EFFECTS ON THE CONVERSION OF C6 CARBOHYDRATES TO ALPHA-HYDROXY ACIDS USING LEWIS ACID BETA ZEOLITES ...... 293 Isabel Hortal-Sánchez, Christian G. Rivera-Goyco, Nelson Cardona-Martínez (671C) ELUCIDATING THE ROLES OF LATTICE AND MOLECULAR OXYGEN DURING THE OXIDATIVE SCISSION OF METHYL KETONES OVER SUPPORTED VANADIUM OXIDES ...... 294 Siwen Wang, Ran Zhu, Bowei Liu, Jesse Bond

(671D) LATTICE DISTORTED MNCO OXIDE MATERIALS AS EFFICIENT CATALYSTS FOR TRANSFER HYDROGENATION OF LEVULINIC ACID USING FORMIC ACID AS H- DONOR ...... 295 Jinyao Wang, Jiefeng Liu, Xiao Yu, Mengyuan Liu, Qi Xia, Wenxiang Zhang, Xin Jin, Chaohe Yang

(671E) SELECTIVE HYDROGENATION OF CROTONALDEHYDE OVER A PDSN CATALYST: A FIRST-PRINCIPLES STUDY...... 296 Yu Yan, Wenyu Huang, Bin Wang

(671F) CATALYTIC CONVERSION OF GLUCOSE TO TARTARIC ACID OVER SYNERGISTIC AUPT/TIO2 CATALYSTS ...... 297 Mengyuan Liu, Tianqi Fang, Jinyao Wang, Guangyu Zhang, Xin Jin, Chaohe Yang

(704A) INCREASING THE SELECTIVITY OF B(C6F5)3-CATALYZED EPOXIDE RING- OPENING USING HYDROGEN BONDING ...... 298 Mihir Bhagat, Charmaine Bennett, Arjun Raghuraman, Matthew Belowich, Sonbinh Nguyen, Linda Broadbelt, Justin Notestein

(704B) THE SHAPE OF WATER IN ZEOLITES AND THE IMPACT ON ALKENE EPOXIDATIONS ...... 299 Daniel T. Bregante, Matthew Chan, Jun Zhi Tan, Diwakar Shukla, David Flaherty

(704C) ZERO LENGTH COLUMN (ZLC) FOR THE ASSESSMENT OF REACTANT COUNTER-DIFFUSION CONSTANTS IN LIQUID PHASE CATALYTIC SYSTEMS ...... 300 Daryl Williams, Sean McIntyre, Elwin Hunter Sellars

(704D) EFFECT OF PD COORDINATION AND ISOLATION ON THE REDUCTION OF O2 TO H2O2 OVER PDAU BIMETALLIC CATALYSTS ...... 301 Sahithi Gorthy, Matthew Neurock, Tomas Ricciurdulli, Jason S. Adams, David Flaherty, Ayman M. Karim

(704E) CATALYST DESIGN FOR SELECTIVE HYDROGENATIONS OF UNSATURATED ALDEHYDES THROUGH A LIQUID-PHASE ENERGY SCALING APPROACH ...... 302 Jaeryul Park, Luke Roling

(704H) REACTION MECHANISMS FOR ALDOL CONDENSATION DETERMINED BY TOPOLOGY OF CEO2 CATALYST FACETS ...... 303 Gengnan Li, Bin Wang, Daniel E. Resasco

(513DW) ADSORPTION THERMODYNAMICS OF IRREVERSIBLE ADSORBATES ON ZEOLITES...... 304 Ajibola Lawal, Omar Abdelrahman

(705A) DEVELOPMENT OF ATOMICALLY DISPERSED REOX/SIO2 CATALYSTS FOR SELECTIVE METHANOL CARBONYLATION TO ACETIC ACID ...... 305 Ji Qi, Phillip Christopher

(705B) IN-SITU OXYGEN ISOTOPIC EXCHANGE VIBRATIONAL SPECTROSCOPY OF RHENIUM OXIDE SURFACE STRUCTURES ON CERIUM OXIDE ...... 306 Blake Macqueen, Benjamin Ruiz-Yi, Michael Royko, Andreas Heyden, Yomaira J. Pagan- Torres, Christopher Williams, Jochen Lauterbach (705C) CO2 ASSISTED OXIDATIVE DEHYDROGENATION OF ETHANE OVER SUPPORTED METAL OXIDE CATALYSTS ...... 307 Thu Nguyen, Fuat E. Celik, George Tsilomelekis

(705D) GENERATING ACIDITY IN METAL OXIDES WITH SIO2 OVERCOATS ...... 308 Andrew Wolek, Justin Notestein

(705E) PRECISE IDENTIFICATION AND CHARACTERIZATION OF CATALYTICALLY ACTIVE SITES ON THE SURFACE OF γ-ALUMINA ...... 309 Konstantin Khivantsev, Nicholas Jaegers, Ja Hun Kwak, Janos Szanyi, Libor Kovarik

(705F) ELUCIDATING THE SUPPORT EFFECTS OF PEROVSKITE OXIDES FOR THE RATIONAL DESIGN OF SINTER-RESISTANT CATALYSTS ...... 310 Kandis Leslie Abdul-Aziz, Soham Shah, Mingjie Xu, Xiaoqing Pan

(705G) MOLTEN SALT SYNTHESIS OF METAL OXIDES EXPOSING POLAR AND HIGH INDEX FACETS ...... 311 Mariano D. Susman, Hien N. Pham, Xiaohui Zhao, David West, Sivadinarayana Chinta, Praveen Bollini, Abhaya K. Datye, Jeffrey D. Rimer

(705H) LOW-TEMPERATURE ACTIVITY AND INITIATION IN REDUCED SUPPORTED MO AND W OLEFIN METATHESIS CATALYSTS ...... 312 Zachariah Berkson, Ka-Wing Chan, Gregory Price, Glenn Sunley, Christophe Copéret

(710A) VIBRATIONAL SCALING RELATIONSHIPS FOR TRANSITION STATES ...... 313 Sophia Kurdziel, Joshua Lansford, Dionisios G. Vlachos

(710B) SINGLE ATOM CATALYST FOR OXIDATION - UNDERSTANDING THE FUNDAMENTALS OF SYNTHESIS AND REACTIVITY ...... 314 Shyam Deo, Linxi Wang, Ahana Mukhopadhyay, Robert Rioux, Michael Janik

(710C) PREDICTING SURFACE STRUCTURE SENSITIVE REACTIVITY ACROSS ALL CU(HKL) SURFACE ORIENTATIONS: TARTARIC ACID DECOMPOSITION ...... 315 Michael Radetic, Burcu Karagoz, Joshwa Tanmay Raj, Zachary Ulissi, Andrew J. Gellman

(710E) PT-BASED SINGLE ATOM ALLOYS FOR CITRAL HYDROGENATION ...... 316 Madelyn R. Ball, Christopher Jones

(710F) OXOPHILICITY AND CARBOPHILICITY: PREDICTIONS ACROSS THE PERIODIC TABLE ...... 317 Gbolade O. Kayode, Chukwudi F. Nwaokorie, Matthew M. Montemore

(710G) ELUCIDATING THE EVOLUTION OF PD SINGLE-ATOMS ON ANATASE TIO2 DURING CO2 HYDROGENATION ...... 318 Linxiao Chen, Janos Szanyi

(710H) EXTENDABLE MACHINE LEARNING MODEL FOR THE STABILITY OF SINGLE ATOM ALLOYS ...... 319 Karun K. Rao, Quan Do, Khoa Pham, Debtanu Maiti, Lars C. Grabow

(711A) ENERGY-EFFICIENT VIRUS REMOVAL WITH COTTON-BASED DIY WATER FILTERS ...... 320 Laxmicharan Samineni, Sophie Derespino, Stephanie B. Velegol, Manish Kumar

(711B) LEVERAGING REVERSIBLE CHEMISTRY FOR GREEN AND EFFICIENT BATTERY RECYCLING ...... 322 Zheng Chen (711C) DEVELOPMENT OF A CLOSED-LOOP PROCESS FOR SEPARATION AND RECOVERY OF LI AND CO FROM LICOO2 ...... 323 Ankit Verma, David R. Corbin, Mark B. Shiflett

(711D) SPARGED BUT NOT STIRRED: ENZYME-CATALYZED DERACEMIZATION OF ALCOHOLS IN A BUBBLE COLUMN ...... 324 Shelby Anderson, Bettina Bommarius, John M. Woodley, Andreas Bommarius

(711E) SELF-ASSEMBLED METAL/POLYMER HYBRID NANOPARTICLES AND THEIR USE AS NANOREACTORS TOWARDS CASCADE REACTIONS ...... 325 Andrew Harrison, Michael Zeevi, Christina Tang

(711F) FLOW CHEMISTRY-ENABLED INVESTIGATIONS OF SWITCHABLE HYDROPHILICITY SOLVENTS ...... 326 Suyong Han, Keshav Raghuvanshi, Milad Abolhasani

(711G) GREEN SOLVENTS FOR THE HYDROFORMYLATION OF LONG CHAIN ALKENES ...... 328 Steffen Linke, Michael Jokiel, Kevin McBride, Kai Sundmacher

(712A) TUNING OF THE PERFORMANCE OF A RU-NI-MG/CERIA-ZIRCONIA DRY REFORMING CATALYSTS THROUGH STRATEGIC REDUCTION CONDITIONS AND VARYING RU LOADING AMOUNT ...... 331 Yetunde O. Sokefun, James Trottier, Matthew M. Yung, Babu Joseph, John Kuhn

(712B) THE PROMOTING EFFECT OF MO IN NIMO CLUSTERS CONFINED IN ZEOLITE Y AND THEIR APPLICATION IN METHANE STEAM REFORMING AT LOW S/C RATIO ...... 332 Xianghui Zhang, Di Wu, Su Ha

(712D) TRANSIENT KINETIC CHARACTERIZATION SURFACE OXYGEN SPECIES TO UNDERSTAND STEADY-STATE PERFORMANCE OF OXIDATIVE COUPLING OF METHANE ...... 333 Yixiao Wang, Bingwen Wang, Sagar Sourav, M. Ross Kunz, Adam Yonge, Zongtang Fang, Rakesh Batchu, Andrew Medford, Eranda Nikolla, Rebecca Fushimi

(712E) CRITICAL ROLE OF DISPERSIVE TRANSPORT DURING ABSORPTIVE HYDROGEN REMOVAL FOR ENHANCED AROMATICS YIELD IN METHANE DEHYDROAROMATIZATION ON MO/H-ZSM-5 CATALYSTS ...... 334 Neil Razdan, Anurag Kumar, Aditya Bhan

(712F) ROLES OF DIFFERENT OXIDE PHASES PRESENT IN NA- AND MN- PROMOTED W/SIO2 CATALYSTS DURING OXIDATIVE COUPLING OF METHANE (OCM) ...... 335 Sagar Sourav, Yixiao Wang, Daniyal Kiani, Jonas Baltrusaitis, Rebecca Fushimi, Israel E. Wachs

(712G) TUNING ETHYLENE-TO-PROPYLENE RATIO IN METHANOL-TO-OLEFINS CONVERSION ON WINDOW-CAGE TYPE ZEOLITES ...... 336 Zhichen Shi, Dean Millar, Aditya Bhan

(714A) AB-INITIO CHARACTERIZATION OF WATER CLUSTERS AT ACID SITES IN MICROPOROUS ZEOLITES AND THEIR INFLUENCE ON ETHANOL DEHYDRATION KINETICS ...... 337 Brandon C. Bukowski, Jason S. Bates, Rajamani Gounder, Jeffrey Greeley (714B) ASSESSING THE KINETIC EFFECTS OF AL SITING ON METHANOL DEHYDRATION IN DIFFERENT ZEOLITE VOID ENVIRONMENTS USING DENSITY FUNCTIONAL THEORY ...... 338 Alexander Hoffman, Claire T. Nimlos, Ashlyn Petro, Philip M. Kester, John Di Iorio, Steven V. Nystrom Jr., Rajamani Gounder, David Hibbitts

(714C) STRUCTURE-DEPENDENT ORGANIZATION OF ALKANOLS INSIDE ZEOLITES INFLUENCES THE ENTHALPIC AND ENTROPIC CONTRIBUTIONS TOWARDS DEHYDRATION KINETICS ...... 339 Manish Shetty, Huamin Wang, Feng Chen, Donald M. Camaioni, Oliver Y. Gutiérrez, Johannes A. Lercher

(714D) FRAMEWORK STRUCTURES AND HETEROATOM DISTRIBUTIONS IN THE ZEOLITE CATALYST SSZ-70 ...... 340 Zachariah Berkson, Stef Smeets, Stacey Zones, David Gajan, Anne Lesage, Christian Baerlocher, Lynne B. McCusker, Bradley F. Chmelka

(714E) TOWARDS DATA-DRIVEN STRUCTURE-PROPERTY RELATIONS FOR PREDICTING ADSORPTION ENTROPY IN SILICEOUS ZEOLITES ...... 341 Christopher Rzepa, Daniel W. Siderius, Harold W. Hatch, Vincent K. Shen, Jeetain Mittal, Srinivas Rangarajan

(714F) STRUCTURAL CHANGES AND CATALYTIC PERFORMANCE OF SAPO-34 AFTER PROLONGED HYDROTHERMAL TREATMENTS ...... 342 Stephen Schuyten, Ivalina Minova, Paul A. Wright

(714G) IDENTIFICATION OF DIFFERENT PROTON AND ALUMINUM SPECIES IN H- ZSM5 ...... 343 Vy T. Nguyen, Jeffery L. White, Bin Wang

(714H) MICROPORE-MEDIATED INTERACTIONS AMONG SURFACE INTERMEDIATES: ROLE OF OXIDANT STRUCTURE AND PORE SIZE ON ALKENE EPOXIDATION IN TITANIUM SILICATES ...... 344 Daniel T. Bregante, Jun Zhi Tan, Rebecca Schultz, David S. Potts, E. Zeynep Ayla, Chris Torres, David Flaherty

(281A) JOINT (ACADEMIC – INDUSTRY) ZEOLITIC CATALYST AND PROCESS DEVELOPMENT – HOW HEALTHY IS THE MODEL? ...... 345 Thomas F. Degnan

(281B) MODIFICATION OF AL PAIRING AND DISTRIBUTION IN CHA ZEOLITE ...... 346 Vivek Vattipalli, Jonelle Thomas, Eduard Kunkes, Ahmad Moini

(281E) CONSEQUENCES OF MESOPORES IN ZEOLITIC FRAMEWORKS ON REACTIVITY AND SELECTIVITY IN COMPLEX REACTION PATHWAYS ...... 347 Hayat Adawi, Michele Sarazen

(281F) ZEOLITE-CATALYZED ISOMERIZATIONS OF CONJUGATED DOUBLE BONDS: MUCONIC ACID AND FRIENDS ...... 348 Ibrahim Khalil, Michiel Dusselier

(281G) HIGH-PERFORMANCE BASE OILS WITH UNIQUE BRANCHING STRUCTURE THROUGH HYDROISOMERIZATION OF PARAFFINIC FEEDSTOCKS ...... 349 Yalin Hao, Cong-Yan Chen, Pradhan Ajit, Jason Rosalli, Eduardo Baralt, Willbe Ho, Jason Wells, Liwenny Ho, Thomas Benton (175A) ENABLING SELECTIVE CATALYTIC CONVERSION OF BIOMASS-DERIVED SATURATED FURANS TO C4-C5 DIENES ...... 350 Gaurav Kumar, Limin Ren, Sha Li, Anatoliy Kuznetsov, Omar Abdelrahman, Michael Tsapatsis, Paul Dauenhauer

(175B) THEORETICAL INSIGHTS INTO THE SELECTIVE CONVERSION OF TETRAHYDROFURAN TO 1,3-BUTADIENE ON ZRO2 ...... 351 Sai Praneet Batchu, Yichen Ji, Stavros Caratzoulas, Raymond J. Gorte, Dionisios G. Vlachos

(175C) ACTIVE AND SELECTIVE ZRO2 BASED CATALYSTS FOR DIENE MONOMER PRODUCTION FROM BIOMASS...... 352 Yichen Ji, Ajibola Lawal, Raymond J. Gorte, Omar Abdelrahman

(175D) THE CASCADE REACTION OF ETHANOL TO BUTADIENE OVER SILICA- SUPPORTED SILVER-ZIRCONIA CATALYSTS ...... 353 Naomi Miyake, Gordon Brezicki, Robert J. Davis

(175E) ETHANOL CONVERSION TO BUTADIENE OVER ISOLATED ZINC AND YTTRIUM SITES IN DEALUMINATED BETA ZEOLITE ...... 354 Liang Qi, Alexis T. Bell

(175G) KINETIC AND MECHANISM OF ACETONE CONVERSION TO ISOBUTENE OVER HF/SILICALITE-1 AND HF/SIO2 ...... 355 Yanfei Zhang, Alexis T. Bell

(175H) VAPOR PHASE ETHANOL SELECTIVE OXIDATION TO ACETALDEHYDE AND ACETIC ACID ON GOLD CATALYSTS ...... 356 Priya D. Srinivasan, Hongda Zhu, Hashim A. Alzahrani, Juan J. Bravo-Suárez

(187B) CO2 ELECTROREDUCTION IN IONIC LIQUID/BUFFER ELECTROLYTES OVER CU ELECTRODES ...... 357 Samaneh Sharifi Golru, Derrick Lawson, Elizabeth J. Biddinger

(187C) 3D FLOW CELL SIMULATION VIA ACCELERATED BUFFER CHEMISTRY ...... 358 Thomas Moore, Sarah Baker, Eric B. Duoss, Victor A. Beck

(187D) DFT MODELS TO UNDERSTAND THE EFFECT OF INTERFACIAL MODIFICATION ON ELECTROCATALYSIS ...... 359 Sharad Maheshwari, Naveen Agrawal, Michael Janik

(187E) UNRAVELING SELECTIVITY TOWARD MULTI-CARBON PRODUCTS FOR ELECTROCHEMICAL CO(2) REDUCTION ...... 360 Hongjie Peng, Michael Tang, Xinyan Liu, Philomena Schlexer Lamoureux, Michal Bajdich, Frank Abild-Pedersen

(187F) MICROKINETIC MODELING OF CARBON DIOXIDE ELECTROREDUCTION AT SINGLE METAL ATOM CATALYSTS ...... 361 Kanchan Chavan, Ivana Matanovic, Tristan Asset, Plamen Atanassov, Scott Calabrese Barton

(187G) FIRST PRINCIPLES INSIGHTS INTO ELECTROCHEMICAL CO2 REDUCTION ON NICKEL PHOSPHIDE: FORMATE LEADING TO SELECTIVE MULTI-CARBON PRODUCT FORMATION ...... 362 Sayan Banerjee, Arvin Kakekhani, Robert B. Wexler, Andrew M. Rappe (187H) COMPUTATIONAL ANALYSIS OF ELECTRON TRANSFER KINETICS FOR CO2 REDUCTION WITH ORGANIC PHOTOREDOX CATALYSTS ...... 363 Kareesa Kron, Yuezhi Mao, Robert Cave, Shaama Mallikarjun Sharada

(294A) 2-DIMENSIONAL ZEOLITES: SYNTHESIS, ADSORPTION, TRANSPORT, CATALYSIS AND STABILITY...... 364 Michael Tsapatsis

(294B) CONFINEMENT EFFECTS AT THE INTERFACE BETWEEN 2D-SILICATES AND THEIR METAL SUPPORTS ...... 365 Jorge A. Boscoboinik

(294C) MECHANISTIC ORIGINS OF STRONG METAL SUPPORT INTERACTION ...... 366 Kaustubh Sawant, Junxian Gao, Zhenhua Zeng, Dmitry Zemlyanov, Jeffrey T. Miller, Jeffrey Greeley

(294D) DESIGN RULES FOR ULTRATHIN PERMEABLE COATINGS DEPOSITED ON ELECTROCATALYTIC THIN FILMS ...... 367 Daniel Esposito

(294G) LAYERED DOUBLE HYDROXIDE DERIVED MANGANESE PROMOTED PT CATALYSTS FOR PROPANE DEHDYROGENATION ...... 368 Nikita Dewangan, Hidajat Kus, Sibudjing Kawi

(294H) OXIDATIVE COUPLING OF METHANE (OCM) BY DISPERSED-PHASE SILICA- SUPPORTED TUNGSTEN OXIDE CATALYSTS ...... 369 Daniyal Kiani, Sagar Sourav, Jonas Baltrusaitis, Israel E. Wachs

(384A) DECONVOLUTING MASS TRANSFER AND CHEMICAL REACTION IN SEGMENTED FLOW CU/TEMPO-CATALYZED AEROBIC OXIDATIONS ...... 370 Wai Kuan Wong, Saif A. Khan

(384B) A COMBINED EXPERIMENTAL AND MODELING STUDY OF THERMAL AND NON-THERMAL EFFECTS OF MICROWAVE-ASSISTED DIRECT NATURAL GAS CONVERSION TO VALUE -ADDED CHEMICALS ...... 371 Xinwei Bai, Terence Musho, Chirag Mevawala, Victor Abdelsayed, Dushyant Shekhawat, Debangsu Bhattacharyya, Jianli Hu

(384C) ALIPHATIC AMINE AND NITRILE SYNTHESIS THROUGH CATALYTIC CO HYDROGENATION IN THE PRESENCE OF AMMONIA ...... 372 Hafsa Karroum, Norbert Kruse, Viacheslav Iablokov

(384D) MODEL-TARGETED KINETIC EXPERIMENTATION FOR THE MODELING OF INDUSTRIAL ETHYLENE OXIDE REACTOR ...... 373 Sahin Sarrafi, Stepan Spatenka, Mayank Patel, Yasar S. Kabak, Ahmet K. Avci, Yaman Arkun, Erol Seker

(384F) TANDEM OXIDATIVE CHEMICAL TRANSFORMATIONS USING ELECTROCHEMICALLY PRODUCED HYDROGEN PEROXIDE ...... 374 Brianna Ruggiero, Justin Notestein, Linsey Seitz

(384G) IMMOBILIZATION OPTIMIZATION OF A-AMINO ESTER HYDROLASE FROM XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS FOR ENZYMATIC PRODUCTION OF ß-LACTAM ANTIBIOTICS ...... 375 Colton Lagerman, Hossein Salami, Martha A. Grover, Ronald Rousseau, Andreas Bommarius (403A) HIGH-THROUGHPUT APPROACH TO STUDYING ADSORPTION ON ZEOLITE SURFACES ...... 376 Hassan Aljama, Martin Head-Gordon, Alexis T. Bell

(403B) MACHINE LEARNING-GUIDED FLOW SYNTHESIS OF INORGANIC METAL HALIDE PEROVSKITE QUANTUM DOTS ...... 377 Robert Epps, Amanda A. Volk, Kameel Abdel-Latif, Kristopher G. Reyes, Milad Abolhasani

(403C) HIGH-THROUGHPUT AND DATA-DRIVEN STRATEGIES FOR THE DESIGN OF DEEP EUTECTIC SOLVENT ELECTROLYTES ...... 379 Jaime Rodriguez Jr., Shrilakshmi Bonageri, Maria Politi, Sage Scheiwiller, Lilo Pozzo

(403D) DEVELOPMENT OF A HYBRID MODEL TO DESCRIBE THE DYNAMICS OF A PARTIALLY KNOWN SYSTEM ...... 380 Dongheon Lee, Arul Jayaraman, Joseph Kwon

(403E) FFIBER: FRAMEWORK FOR FLUORESCENT NEUROIMAGING BASED EXPERIMENTAL ROUTINES ...... 382 Hawley Helmbrecht, Elizabeth Nance

(403F) DATA-DRIVEN DISCOVERY OF POLYMERIC VEHICLES FOR GENE EDITING:SERENDIPITY-INSPIRED DESIGN DIRECTIONS...... 384 Ramya Kumar, Ngoc Le, Zhe Tan, Theresa M. Reineke

(403G) ARTIFICIAL INTELLIGENCE-ASSISTED FULL-MAP UNDERSTANDING OF STRAIN SENSING DEVICES AND DESIGNATED PREDICTIONS FOR SOFT ROBOTIC SYSTEMS ...... 385 Jiali Li, Haitao Yang, Kaizhuo Lim, Chuanji Pan, Xiaoli Liu, Xiaonan Wang, Po-Yen Chen

(428A) DISSOCIATION, DISSOLUTION, AND DIFFUSION OF NITROGEN ON VXFEY AND VXCRY ALLOY MEMBRANES STUDIED BY FIRST PRINCIPLES ...... 386 Peter C. Psarras, Ryther Anderson, Jennifer Wilcox, Diego Gomez Gualdron

(428B) IMPACT OF OXYGEN ON PHOTOCATALYTIC NITROGEN FIXATION ...... 387 Marta Hatzell

(428D) MANIPULATING STRUCTURES AND CHEMICAL BONDING IN NITRIDES USING FIRST-PRINCIPLES METHODS FOR AMMONIA PRODUCTION ...... 388 Bin Liu, Chaoran Huang, Nannan Shan, Peter H. Pfromm, Viktor Chikan

(513FM) ENHANCING POTENTIAL OF CATALYSTS FOR PLASMA NITROGEN OXIDATION ...... 389 Hanyu Ma, William F. Schneider

(428F) THEORETICAL INSIGHT INTO THE SURFACE DYNAMICS OF LITHIUM- MEDIATED NITROGEN ACTIVATION ...... 390 Thomas Ludwig, Jens Norskov

(428G) CYCLIC STABILIZATION METHOD FOR LITHIUM MEDIATED ELECTROCHEMICAL NITROGEN REDUCTION ...... 391 Michael J. Statt, Suzanne Andersen, Vanessa J. Bukas, Sarah G. Shapel, Jakob B. Pedersen, Kevin Krempl, Mattia Saccoccio, Debasish Chakraborty, Jakob Kibsgaard, Peter C. K. Vesborg, Jens Norskov, Ib Chorkendorff (428H) THEORETICAL INSIGHTS INTO THE POTENTIAL-DEPENDENT COMPETITION BETWEEN ELECTROCHEMICAL NITROGEN REDUCTION REACTION AND HYDROGEN EVOLUTION REACTION ...... 392 Changhyeok Choi, Geun Ho Gu, Juhwan Noh, Yousung Jung

(452A) 3D-PRINTED ZEOLITE MONOLITHS WITH METAL DOPANTS FOR METHANOL CONVERSION ...... 393 Fatima Magzoub, Shane Lawson, Fateme Rezaei, Ali Rownaghi

(452D) FLUID FLOW CONTROL DEVICES WITH 3D-GRADED PERMEABILITY ...... 394 David B. Robinson, Maher Salloum, Denis Ridzal, Drew P. Kouri, David J. Saiz, Bradley H. Jared

(452E) 3D PRINTED GYROID-LIKE STRUCTURED PACKINGS ...... 395 Du Nguyen, Nathan C. Ellebracht, Pratanu Roy, Jaisree K. Iyer, Julie A. Mancini, William L. Smith, Simon H. Pang, Joshuah K. Stolaroff

(452G) COUPLED NUMERICAL AND EXPERIMENTAL ANALYSIS OF TRANSPORT PROPERTIES IN 3D-PRINTED PERIODIC CELLULAR MEDIA TO ENABLE CATALYTIC REACTORS DESIGN ...... 396 Claudio Ferroni, Federico S. Franchi, Matteo Ambrosetti, Mauro Bracconi, Riccardo Balzarotti, Matteo Maestri, Gianpiero Groppi, Enrico Tronconi

(452H) DEVELOPMENT OF POLYMER MONOLITH PD CATALYSTS FOR BATCH, MODULAR CONTINUOUS FLOW AND NOVEL 3-D PRINTED PEEK REACTOR PLATFORMS FOR HYDROGENATION REACTIONS ...... 399 Matthew Edwards, Matthew Harding, Roderick Jones, Brian Glennon, Marcus Baumann, Steven Ferguson

(477A) AN AUTONOMOUS COMPUTATIONAL WORKFLOW FOR EFFICIENT GENERATION OF POLYMER DATA ...... 400 Huan Tran, Harikrishna Sahu, Beatriz Gonzalez Del Rio, Deepak Kamal, Chiho Kim, Rampi Ramprasad

(477B) LEVERAGING EXPERIMENTAL TRANSITION METAL COMPLEX INFORMATION TO IMPROVE GENERALIZABILITY OF MACHINE LEARNING MODELS ...... 401 Michael Taylor, Chenru Duan, Naveen Arunachalam, Aditya Nandy, Daniel Harper, Heather J. Kulik

(477C) A FORMAL GRAMMAR-BASED MACHINE LEARNING APPROACH FOR PREDICTING REACTION OUTCOMES ...... 402 Vipul Mann, Venkat Venkatasubramanian

(477D) INVERSE LEARNING OF MATERIAL PHYSICS THROUGH IMAGE DATA AND CONTINUUM MODELING ...... 403 Hongbo Zhao, Brian D. Storey, Richard Braatz, Martin Z. Bazant

(477G) IMPROVED TRAINING OF GRAPH-EMBEDDING BASED NEURAL NETWORK ENERGY FUNCTIONS FOR CATALYSIS ...... 404 Zheng Shi, Srinivas Rangarajan, Martin Takac

(477H) EXPLAINABILITY BASED FAULT DETECTION AND DIAGNOSIS USING DEEP LEARNING...... 405 Piyush Agarwal, Melih Tamer, Hector M. Budman (477I) PHYSICAL GRAPH NEURAL NETWORKS FOR PREDICTION OF FUEL IGNITION QUALITY ...... 407 Artur M. Schweidtmann, Jan G. Rittig, Andrea König, Martin Grohe, Alexander Mitsos, Manuel Dahmen

(477J) ADAPTIVE SPECTRAL GRAPH CONVOLUTIONAL NEURAL NETWORK IN CRYSTAL PROPERTY PREDICTION ...... 409 Jiali Li, Lingtong Chen, Zekun Ren, Xiaoli Liu, Xiaonan Wang

(477K) INTERPRETABLE MODEL FOR MOLECULAR DATA FUSION ...... 410 Himaghna Bhattacharjee, Dionisios G. Vlachos

(477L) LEVERAGING STRUCTURE AND PROPERTY INFORMATION FOR BUILDING MAPS OF MATERIALS ...... 411 Benjamin Helfrecht, Rose Cersonsky, Guillaume Fraux, Michele Ceriotti

(488A) GRAND CANONICAL EVOLUTIONARY ALGORITHM-BASED APPROACH FOR INVESTIGATING CATALYST SURFACE MORPHOLOGY ...... 412 Pushkar Ghanekar, Venkata Surya Chaitanya Kolluru, Richard G. Hennig, Jeffrey Greeley

(488B) INCLUDING ANHARMONICITY IN ADSORBATE PARTITION FUNCTIONS AND HOW IT AFFECTS THEORETICAL PARAMETER ESTIMATES FOR DESORPTION OF METHANOL FROM A CU(111) SURFACE ...... 413 Katrin Blondal, Khachik Sargsyan, Eric Hermes, Habib Najm, Judit Za´dor, C. Franklin Goldsmith

(488C) FREE ENERGY SURFACE OF NITROGEN DISSOCIATION ON RU(0001) FROM FIRST PRINCIPLES MOLECULAR DYNAMICS WITH ENHANCED SAMPLING METHODS ...... 415 Thomas Ludwig, Elizabeth M. Y. Lee, Jens Norskov, Juan J. Depablo

(488D) MODELING ADSORPTION CAPACITY OF AG/SSZ-13 ZEOLITE: A BAYESIAN UPDATE FROM EXPERIMENTS ...... 416 Caitlin Horvatits, Jungkuk Lee, Eleni A. Kyriakidou, Eric Walker

(488E) USING ALGORITHMIC DIFFERENTIATION FOR THE TOP DOWN IDENTIFICATION OF INTRINSIC KINETIC PARAMETERS FROM TRANSIENT DATA ...... 417 Adam Yonge, M. Ross Kunz, Rebecca Fushimi, Andrew Medford

(488F) BAYESIAN CHEMISORPTION MODEL FOR ADSORBATE-SPECIFIC TUNING OF ELECTROCATALYSIS ...... 418 Siwen Wang, Hemanth S. Pillai, Noushin Omidvar, Hongliang Xin

(488G) DIFFERENTIABLE OPTIMIZATION FOR THE PREDICTION OF GROUND STATE STRUCTURES IN CATALYSIS ...... 419 Junwoong Yoon, Zachary Ulissi

(500A) MACHINE LEARNING REACTIVITY IN NETWORKS OF COUPLED GAS PHASE REACTIONS ...... 425 Stephanie Valleau

(500C) PROGRESS IN APPLYING AI/ML TO REACTION ENGINEERING AND CHEMICAL SYNTHESIS ...... 426 Connor W. Coley

(530B) ELECTROCATALYSIS UNDER COVER: ENHANCED HYDROGEN EVOLUTION REACTION (HER) VIA DEFECTIVE GRAPHENE COVERED PT(111) ...... 427 Arthur J. Shih, Nakkiran Arulmozhi, Marc T. M. Koper (530D) FIRST-PRINCIPLES INSIGHT INTO SYNTHESIS AND ELECTROCATALYTIC ACTIVITY OF PORPHYRIN-BASED COVALENT ORGANIC FRAMEWORKS ...... 428 Arvin Kakekhani, Elham Tavakoli, Siamak Nejati, Andrew M. Rappe

(530E) FIRST PRINCIPLES MODELING OF THE STRUCTURE OF FE-N-C DEFECTS IN ACIDIC MEDIA: ROLE OF OXIDIZING FUNCTIONALITIES ON THE STABILITY AND ACTIVITY FOR ORR ...... 429 Ankita Morankar, Siddharth Deshpande, Jeffrey Greeley

(530F) STRUCTURAL AND ELECTRONIC ANALYSIS OF CHALCOGENIDE- FUNCTIONALIZED GOLD NANOPARTICLES FROM FIRST PRINCIPLES ...... 430 Jeffrey S. Lowe, Vamakshi Yadav, Alexander J. Shumski, Eric Liu, Jeffrey Greeley, Christina W. Li

(530G) ROLE OF TRANSITION-METAL DOPANTS IN THE ACTIVATION OF MOSE2 FOR HYDROGEN EVOLUTION REACTION ...... 431 Akash Jain, Vasu Kuraganti, Maya Bar Sadan, Ashwin Ramasubramaniam

(530H) ELECTRODEPOSITED CO-MO-P-TIO2 COMPOSITE ELECTROCATALYSTS FOR THE HYDROGEN EVOLUTION REACTION ...... 432 Cheng Wang, Elizabeth J. Podlaha

(582A) INVESTIGATION OF PASSIVE NOX STORAGE ON PD/CHA: EFFECT OF WATER AND OTHER CO-ADSORBATES ...... 433 Paul Kim, Jeroen Van Der Mynsbrugge, Alexis T. Bell

(582B) UNDERSTANDING THE CYCLIC BEHAVIOR OF PASSIVE NOX ADSORBERS UNDER LOW AND HIGH CONCENTRATIONS OF CO ...... 434 Konstantin Khivantsev, Nicholas Jaegers, Libor Kovarik, Yong Wang, Janos Szanyi

(582C) INTERCONVERSION OF AGGLOMERATED PD DOMAINS AND ION- EXCHANGED PD2+ IN CHA ZEOLITE MATERIALS FOR PASSIVE NOX ADSORPTION ...... 435 Trevor Lardinois, Jason S. Bates, Andrew (Bean) Getsoian, Jeffrey T. Miller, Rajamani Gounder

VOLUME 2

(582D) COMPUTATIONAL STUDY OF ACTIVE SITE STRUCTURE AND NOX STORAGE IN PD-EXCHANGED ZEOLITES ...... 436 Jeroen Van Der Mynsbrugge, Paul Kim, Martin Head-Gordon, Alexis T. Bell

(582E) COUPLED NO AND HYDROCARBON TRAPPING, RELEASE AND CONVERSION ON PD/SSZ-13 AND PT-PD/BEA ...... 437 Abhay Gupta, Michael P. Harold

(582F) ZEOLITE CAGING EFFECT ON PARTICLE AGGLOMERATION OF PD ION- EXCHANGED MODEL PASSIVE NOX ADSORBERS ...... 438 Yuntao Gu, Keka Mandal, Silvia Marino, Josh A. Pihl, Christopher Paolucci, William S. Epling

(582G) BIMETALLIC PDCO/BEA ZEOLITES FOR PASSIVE NOX ADSORPTION ...... 439 Jungkuk Lee, Junjie Chen, Eleni A. Kyriakidou (582H) ELUCIDATING EFFECT OF SUPPORT ACIDITY USING PLATINUM NANOPARTICLES ON PROPANE COMBUSTION ...... 440 An-Chih Yang, Verena Streibel, Roel Sanchez, Ansgar Schaefer, Yuejin Li, Frank Abild- Pedersen, Matteo Cargnello

(631A) ELECTRO-DYNAMIC FORMIC ACID OXIDATION ACROSS DIFFERENT METAL DESCRIPTORS ...... 441 Joshua Gopeesingh, Omar Abdelrahman

(631B) THERMODYNAMIC DISCRIMINATION BETWEEN ENERGY SOURCES FOR CHEMICAL REACTIONS ...... 452 Zachary Schiffer, Aditya M. Limaye, Karthish Manthiram

(631D) COMPARISON OF EXPLICIT AND IMPLICIT REPRESENTATIONS OF COVERAGE DEPENDENCE ON THE MICROKINETICS OF CATALYTIC REACTIONS ...... 453 Anshuman Goswami, Hanyu Ma, William F. Schneider

(631E) SYSTEMATIC IDENTIFICATION OF ACTIVE SITE FOR PROPENE COMBUSTION USING PD/PT BIMETALLIC NANOPARTICLE CATALYSTS AND THEORETICAL INSIGHTS ...... 454 An-Chih Yang, Verena Streibel, Tej Choksi, Hassan Aljama, Cody Wrasman, Luke T. Roling, Simon R. Bare, Emmett Goodman, Dionne Thomas, Roel Sanchez, Ansgar Schaefer, Yuejin Li, Frank Abild-Pedersen, Matteo Cargnello

(631F) TUNING THE REACTIVITY OF METAL-TRIAZOLATE FRAMEWORKS FOR THE CATALYTIC OXIDATION OF STRONG C-H BONDS ...... 455 Andrew S. Rosen, Justin Notestein, Randall Q. Snurr

(631G) MAPPING CATALYTIC REACTION PATHWAYS THROUGH COMBINED THEORY AND SURFACE SENSITIVE SPECTROSCOPY: DECOMPOSITION OF PHENOLICS ON PT(111) AS A CASE STUDY ...... 456 Alyssa Hensley, Claudia Wo¨ckel, Reinhard Denecke, Jean-Sabin McEwen

(656A) TUNING CO2 HYDROGENATION AT POLYMER/METAL INTERFACES ...... 458 Chengshuang Zhou, Matteo Cargnello

(656B) CAPTURING THE RESTRUCTURING OF CO-BASED CATALYSTS IN OXYGENATE-DRIVEN FISCHER-TROPSCH SYNTHESIS FROM FIRST PRINCIPLES ...... 459 Gregory Collinge, Renqin Zhang, Motahare Athariboroujeny, Trevor Wood, Kirill Shumilov, Anastassia Alexandrova, Norbert Kruse, Jean-Sabin McEwen

(656C) IDENTIFYING THE MORPHOLOGY AND COMPOSITION OF ACTIVES SITES IN A HETEROGENEOUS METAL CATION COMPLEX CATALYST ...... 460 Stephen Vicchio, Rachel B. Getman

(656D) STABILITY AND ACTIVITY OF IRO2-BASED HOMOGENEOUS, HETEROGENEOUS, AND HYBRID WATER OXIDATION CATALYSTS ...... 461 Genesis Quiles-Galarza, Ting Tan, Aleksandra Vojvodic

(656F) AB INITIO MOLECULAR DYNAMICS REVEALS NEW ACTIVE SITES IN ATOMICALLY DISPERSED PT1/TIO2 CATALYSTS ...... 462 Nicholas Humphey, Selin Bac, Shaama Mallikarjun Sharada

(656G) TOWARDS DESIGN OF ACTIVE SITE REQUIREMENTS OF SELECTIVE HYDROGENATION OF DIFFERENT FUNCTIONALITIES ...... 463 Angela Nguyen, Haoran He, Zi-Kui Liu, Zachary Ulissi, Robert Rioux, Michael Janik (656H) SCREENING THE PERFORMANCE OF SILVER BIMETALLIC SYSTEMS FOR THE OXYGEN REDUCTION REACTION IN ALKALINE ELECTROLYTE ...... 464 Jose A. Zamora Zeledon, G. T. Kasun Kalhara Gunasooriya, Michaela Burke Stevens, Melissa Kreider, Jens Norskov, Thomas F. Jaramillo

(720A) DEVELOPING PERFORMANCE-ADVANTAGED CHEMICALS UTILIZING BIOPRIVILEGED MOLECULES: ORGANIC CORROSION INHIBITORS ...... 465 Jiajie Huo, William Bradley, Kyle Podolak, Bradley J Ryan, Luke Roling, George Kraus, Brent H. Shanks

(720B) ADVANCED ROBUST CATALYSTS FOR PRODUCING STABLE BIOMASS PYROLYSIS OILS FOR UPGRADING TO HYDROCARBON FUELS ...... 466 Foster Agblevor, Huamin Wang, Daniel Santosa, Oleksandr Hietsoi, Sedat H. Beis

(720C) ONE-STEP CONVERSION OF BIODERIVED HYDROXY ACIDS TO A RENEWABLE ALKANEDIOL ...... 467 Shylesh Pillai, Deepak Dugar, Karthikeyan K. Ramasamy

(720G) NITROGEN BEHAVIOR IN GLYCINE DECOMPOSITION UNDER HYDROTHERMAL CONDITION ...... 468 Yukihiko Matsumura, Hiroki Yokoyama

(729A) DEACTIVATION AND REGENERATION OF CARBON SUPPORTED PT AND RU CATALYSTS IN AQUEOUS PHASE HYDROGENATION OF 2-PENTANONE ...... 469 Jiajie Huo, Hien N. Pham, Yan Cheng, Hsi-Hsin Lin, Luke Roling, Abhaya K. Datye, Brent H. Shanks

(729B) TUNING THE RATE OF AROMATIC HYDROGENATION BY SYSTEMATIC VARIATION OF THE SOLVENT AND SURFACE POLARITY IN MESOPOROUS ORGANOSILICAS ...... 470 Hyunjin Moon, Sonja D. Mu¨rtz, Songi Han, Susannah L. Scott

(729C) HYDRODEOXYGENATION OF GUAIACOL USING NI AND RU ON VARIOUS ACTIVATED CARBON SUPPORTS IN AQUEOUS AND ORGANIC SOLUTIONS ...... 471 Lei Yu, Julia A. Valla

(729D) THEORETICAL STUDY OF THE EFFECTS OF CO-ADSORBED WATER ON ACETIC ACID DECOMPOSITION...... 472 Liney Arnadottir, Kingsley Chukwu

(729E) SOLVENT EFFECTS ON INTERMOLECULAR MPVO AND CYCLOADDITION REACTIONS IN ZEOLITES WITH DIFFERENT INTRAPORE POLARITY ...... 473 John Di Iorio, Yuriy Román-Leshkov

(729F) THERMODYNAMICS DRIVEN KINETICS IN ACIDIC ION EXCHANGE RESIN CATALYSED ESTERIFICATION ...... 474 Jeroen Lauwaert, Jeriffa De Clercq, Joris W. Thybaut

(729H) PRODUCTION OF LEVOGLUCOSENONE FROM THE CATALYTIC DEHYDRATION OF CELLULOSE AND LEVOGLUCOSAN USING LOW CONCENTRATIONS OF SULFURIC ACID IN γ-VALEROLACTONE ...... 476 Alexa M. González-Rosario, Ángel N. Santiago-Colón, Oscar Oyola-Rivera, Nelson Cardona- Martínez

(730A) IN SITU OBSERVATION OF ZEOLITE CRYSTALLIZATION BY MULTIVARIANT PATHWAYS ...... 477 Rishabh Jain, Madhuresh K. Choudhary, Jeffrey D. Rimer (730D) INVESTIGATING PROMOTER EFFECTS IN BIMETALLIC MO-NB SILICATES FOR ENHANCED OLEFIN METATHESIS ...... 478 Anoop Uchagawkar, Denis Johnson, Anand Ramanathan, Yongfeng Hu, Bala Subramaniam

(730E) KINETICS OF HYDROCARBON STEAM REFORMING OVER MN-CR-O SPINEL OXIDES ...... 479 Lu Yang, Maxim P. Bukhovko, Gordon Brezicki, Andrzej Malek, Liwei Li, Christopher Jones, Pradeep K. Agrawal, Robert J. Davis

(730F) IRREDUCIBLE CO2SIO4 AS A PROMOTER TO MODIFY CO-BASED CATALYSTS ON ORDERED MESOPOROUS SILICA FOR FISCHER-TROPSCH SYNTHESIS ...... 480 Xin Li

(513CJ) ATOMICALLY PRECISE DESIGN OF HETEROGENEOUS CATALYSTS FOR ENHANCED PAIRWISE SELECTIVE ADDITION OF PARAHYDROGEN TO UNSATURATED HYDROCARBONS ...... 481 Helena E. Hagelin-Weaver, Bochuan Song, Yan Xin, Diana Choi, Clifford R. Bowers

(738B) KINETICS OF ETHANE OXIDATIVE DEHYDROGENATION OVER BULK NIO- BASED CATALYSTS ...... 482 Xiaohui Zhao, Mariano D. Susman, Praveen Bollini, Jeffrey D. Rimer

(738C) TUNING CO2 REDUCTION OVER SINGLE RH ATOM ON FE3O4(001) VIA SURFACE HYDROXYLATION ...... 483 Simuck F. Yuk, Yifeng Zhu, Manh-Thuong Nguyen, Jian Zheng, Mal-Soon Lee, Janos Szanyi, Libor Kovarik, Zihua Zhu, John L. Fulton, Vassiliki-Alexandra Glezakou, Oliver Y. Gutiérrez, Johannes A. Lercher, Roger Rousseau

(738D) INSIGHTS INTO SEGREGATION AND EXSOLUTION OF TRANSITION METALS FROM HOST PEROVSKITE OXIDES ...... 484 Bader Alayyoub, Abhinav S. Raman, Aleksandra Vojvodic

(738E) MARS VAN KREVELEN CATALYTIC METHANE COMBUSTION VIA FORMATE INTERMEDIATES OVER HEMATITE: ATOMISTIC SURFACE STUDIES AND DFT ...... 485 Yulian He, Facheng Guo, Ke Yang, Jake Heinlein, Scott M. Bamonte, Jared J. Fee, Shu Hu, Steven L. Suib, Gary L. Haller, Victor S. Batista, Lisa D. Pfefferle

(738F) INVESTIGATION OF THE SURFACE REACTION PATHWAYS FOR CATALYTIC VALORIZATION OF METHANE OVER NIO/CE0.83ZR0.17O2 ...... 486 Yimeng Lyu, Jennifer Jocz, Carsten Sievers

(738G) ELUCIDATING STRUCTURE-FUNCTION RELATIONSHIPS OF MOLYBDENUM OXIDES FOR CATALYTIC ALKANE DEHYDROGENATION ...... 487 Emily Cheng, Justin Notestein

(738H) A MECHANISM STUDY OF ROLES OF WATER IN ACETONE-TO-ISOBUTENE REACTION OVER THE BALANCED LEWIS ACID-BASE PAIRS ...... 488 Houqian Li, Nisa Ulumuddin, Nicholas Jaegers, Jean-Sabin McEwen, Junming Sun, Yong Wang

(740A) ON THE REACTION MECHANISM AND KINETICS OF ETHANE DEHYDROGENATION TO ETHYLENE ON GA-MODIFIED AL2O3 CATALYST ...... 489 Weiqi Chen, Sai Praneet Batchu, Hsuan-Lan Wang, Weiqing Zheng, Stavros Caratzoulas, Raul F. Lobo, Dionisios G. Vlachos, Dionisios G. Vlachos (740B) COMPUTATIONAL INVESTIGATION OF THE METAL PHOSPHIDE CHEMISTRY FOR ETHANE DEHYDROGENATION CATALYST ...... 490 Jeonghyun Ko, William F. Schneider

(513CB) DENSITY FUNCTIONAL THEORY ANALYSIS OF TRENDS IN PROPANE DEHYDROGENATION ON PALLADIUM ALLOYS ...... 491 Ranga Rohit Seemakurthi, Stephen Purdy, Fabio H. Ribeiro, Jeffrey T. Miller, Jeffrey Greeley

(740D) INVESTIGATION OF COKE FORMATION MECHANISM ON PLATINUM SURFACE DURING ETHANE DEHYDROGENATION ...... 492 Jinwoong Nam, Fuat E. Celik

(740E) HIGH SELECTIVITY OF MODIFIED γ-AL2O3 FOR PROPANE DEHYDROGENATION UNDER H2S TREATMENT AND CO-FEED ...... 493 Lohit Sharma, Srinivas Rangarajan, Xiao Jiang, Zili Wu, Jonas Baltrusaitis

(740F) BORON-HYPERDOPED SILICON FOR THE SELECTIVE OXIDATIVE DEHYDROGENATION OF PROPANE TO PROPYLENE ...... 494 Junjie Chen, Parham Rohani, Mark T. Swihart, Eleni A. Kyriakidou

(740G) SELECTIVITY AND ACTIVITY OF IRON CARBIDE FOR PROPANE DEHYDROGENATION ...... 495 Peng Wang, Thomas P. Senftle

(740H) INVESTIGATING SURFACE AND GAS-PHASE CHEMISTRIES DURING THE BORON NITRIDE-CATALYZED OXIDATIVE DEHYDROGENATION OF PROPANE ...... 496 Juan M. Venegas, Zisheng Zhang, Theodore O. Agbi, William P. McDermott, Anastassia Alexandrova, Ive Hermans

(740C) STRUCTURE SENSITIVE APPROACHES TO UNDERSTANDING DEACTIVATION IN ETHANE DEHYDROGENATION ...... 497 Nithish Subramanian Kaushik, Geet Gupta, Jordan Wright, Dayton Wright, Luke Roling

(513EO) METAL–ORGANIC FRAMEWORK MIL-100 CATALYZED ACETALIZATION OF BENZALDEHYDE WITH METHANOL: LEWIS OR BRØNSTED ACID CATALYSIS? ...... 498 Jacklyn N. Hall, Praveen Bollini

(741A) SELECTIVE GLUCOSE ISOMERIZATION TO FRUCTOSE USING A HETEROGENEOUS IMMOBILIZED TERTIARY AMINE WITH TUNED MOLECULAR DESIGN ...... 499 Nicholas Brunelli, Nitish Deshpande, Eun Hyun Cho, Li-Chiang Lin

(741C) LINEAR FREE-ENERGY RELATIONSHIPS DESCRIBE ALKENE EPOXIDATIONS OVER GROUPS 4-6 LEWIS ACID ZEOLITE CATALYSTS ...... 500 E. Zeynep Ayla, Daniel T. Bregante, David S. Potts, David Flaherty

(741D) FRIEDEL-CRAFTS ACYLATION OF LIGNIN-DERIVED COMPOUNDS WITH ACETIC ACID ON BRØNSTED ZEOLITES ...... 501 Han K. Chau, Abhishek Gumidyala, Daniel E. Resasco, Steven Crossley

(741E) KINETIC INVESTIGATION INTO THE EFFECT OF WATER ON ALKYLAMINE HOFMANN ELIMINATION OVER H-ZSM-5 ...... 502 Han Chen, Omar Abdelrahman

(741F) ELUCIDATING STRUCTURE-FUNCTION EFFECTS OF PORE ARCHITECTURE FOR AMINOSILANE FUNCTIONALIZED SBA-15 ...... 503 Ashwin Kane, Nitish Deshpande, Nicholas Brunelli (741G) ROLE OF WATER IN ALDOL CONDENSATION CATALYZED BY MCM-41 FUNCTIONALIZED WITH SULFONIC ACID GROUPS ...... 504 Gengnan Li, Takeshi Kobayashi, Marek Pruski, Bin Wang, Daniel E. Resasco

(741H) MESOPOROUS AU@SIO2 CORE-SHELL NANOPARTICLES FOR HIGHLY ACTIVE SOLVENT-FREE BENZYL ALCOHOL OXIDATION ...... 505 Ellis Hammond-Pereira, Kristin Bryant, Trent R. Graham, Steven R. Saunders

(456E) PROBING THE SPACES OF MICROPOROUS MATERIALS FOR ENHANCED MOLECULAR ACCESSIBILITY AND CATALYTIC CONTROL ...... 506 Paul Dauenhauer

(456G) INVESTIGATION OF POTENTIAL ACTIVE SITES FOR THE METHANE OXIDATION REACTION ON PD/SSZ-13 ...... 507 Kevin Giewont, Eleni A. Kyriakidou, Eric Walker

(438A) ROBOTIC PLATFORM FOR EXECUTION, ANALYSIS, AND OPTIMIZATION OF MULTISTEP REACTIONS IN CONTINUOUS FLOW ...... 508 Anirudh M. K. Nambiar, Christopher P. Breen, Timothy M. Monos, Travis Hart, Tim Kulesza, Federico Florit, Timothy Jamison, Klavs F. Jensen

(438C) CONTINUOUS ENZYMATIC PRODUCTION OF ENANTIOPURE AMINES IN A PACKED BED REACTOR WITH AN AMINE DEHYDROGENASE ...... 509 Robert D. Franklin, Joshua A. Whitley, Adam A. Caparco, Bettina Bommarius, Julie Champion, Andreas Bommarius

(490A) ELECTROLYTE ENGINEERING FOR EFFICIENT ELECTROCHEMICAL NITRATE REDUCTION TO VALUE-ADDED PRODUCTS ...... 549 Sarah Blair, Joshua M. McEnaney, Adam Nielander, Thomas F. Jaramillo

(490B) PTRU ALLOYS FOR THE ELECTROCATALYTIC REDUCTION OF NITRATE ...... 550 Zixuan Wang, Samuel D. Young, Bryan R. Goldsmith, Nirala Singh

(490C) MECHANISTIC INSIGHTS INTO PH-CONTROLLED NITRITE REDUCTION TO AMMONIA OVER RHODIUM ...... 551 C. Prakash Reddy, Chelsea Clark, Kimberly N. Heck, Guohua Luo, Hao Xu, Michael S. Wong, Thomas P. Senftle

(490D) ELECTROCATALYTIC REDUCTIVE AMINATION FOR SYNTHESIS OF PRIMARY AMINES ...... 552 Zachary Schiffer, Karthish Manthiram

(490F) ELUCIDATING MECHANISMS OF ELECTROCHEMICAL NITRATE REDUCTION ON OXIDE-DERIVED SILVER CATALYSTS ...... 553 Jaeryul Park, Hengzhou Liu, Yifu Chen, Wenzhen Li, Luke Roling

(490G) EXPERIMENTAL AND THEORETICAL SCREENING OF TRANSITION METAL CATALYSTS FOR ELECTROCHEMICAL REDUCTION OF NITRATES TO AMMONIA ...... 554 Nishithan C. Kani, Meenesh R. Singh

(490H) FIRST-PRINCIPLES ANALYSIS OF COVERAGE, ENSEMBLE, AND SOLVATION EFFECTS ON SELECTIVITY TRENDS IN NO ELECTROREDUCTION ON PT3SN ALLOYS ...... 555 Siddharth Deshpande, Jeffrey Greeley

(493B) SCALE-UP OF CO- AND COUNTER-CURRENT IRRADIATED PHOTOCHEMICAL REACTORS USING COMMON LEDS FOR INDUSTRIAL APPLICATIONS ...... 556 Glen Meir, M. Enis Leblebici, Simon Kuhn, Tom Van Gerven (493C) DESIGN OF MULTICHANNEL PHOTOCATALYTIC REACTORS ...... 557 Thomas Claes, Mumin E. Leblebici, Tom Van Gerven

(493D) VISIBLE LIGHT MEDIATED SWITCHABLE SELECTIVITY IN C-O, C-C AND C-S BOND FORMATION INDUCED BY DISULFIDE ...... 558 Qingwei Meng, Jingnan Zhao

(574A) DEVELOPMENT OF A NOVEL BIOPROCESS FOR CO2 CONVERSION TO BIOCHEMICALS USING SYNTHETIC DESIGNED PROTEINS AND NON-GROWING CELLS ...... 559 Nadim Massad, Scott Banta, Jonathan Preston, Eskil Andersen, Aleksandr Uvaydov, Ronald Koder

(574B) PARTIAL OXIDATION OF METHANE TO VALUE-ADDED PRODUCTS OVER IRON OXIDE NANOCATALYSTS ...... 560 Jake Heinlein, Euan Gillham, Yulian He, Lisa D. Pfefferle, Shu Hu

(574C) COMPREHENSIVE PROCESS MODELING FOR CONVERTING NATURAL GAS TO LOWER OLEFIN VIA REFORMING AND FISCHER-TROPSCH PROCESS ...... 561 Nitish Mittal, Jeffrey Camacho Bunquin, Keith Kuechler, Glenn Wood

(574D) SIMULTANEOUS ACTIVATION OF METHANE (CH4) AND NITROGEN (N2) IN A MICROWAVE-ENHANCED CATALYTIC REACTION: A COMBINED DFT MODELLING AND EXPERIMENTAL STUDY ...... 562 Sarojini Tiwari, Tuhin Suvra Khan, Jianli Hu

(574E) CH4 TRANSFORMATION TO FUELS BY PHOTOCATLYSIS: RATIONAL DESIGN OF CATALYSTS ...... 564 Junwang Tang, Jijia Xie

(580F) HYDROTREATING KINETICS OF NITROGEN-, OXYGEN- AND SULFUR- CONTAINING MODEL COMPOUNDS FOR CO-PROCESSING BIOCRUDE OILS WITH VACUUM GAS OIL ...... 565 Cheng Zhu, Daniel Santosa, Huamin Wang

(580D) BIOCHAR FROM AGRICULTURAL WASTE VIA MICROWAVE-DRIVEN PYROLYSIS ...... 566 Dorin Boldor, Marilena Radoiu, Cosmin Marculescu, Mariana Patrascu

(580E) PRODUCTION AND BLENDING OF BIOMASS-DERIVED CALCINED COKE USING A ROTARY TUBE FURNACE ...... 567 Yaseen Elkasabi

(599B) INCLUDING CATALYST STABILITIES AND DYNAMICS INTO SCREENING PROTOCOLS: SITE-SPECIFIC VOLCANOS FOR NO DISSOCIATION ...... 568 Verena Streibel, Tej S. Choksi, Frank Abild-Pedersen

(599D) NOVEL APPROACHES TO EFFICIENT POURBAIX STABILITY ANALYSIS OF MULTICOMPONENT SYSTEMS ...... 569 Anjli M. Patel, Joseph Montoya, Kristin Persson, Jens Norskov

(599E) EFFECT OF INTERFACIAL ELECTRIC FIELDS ON ELEMENTARY ELECTROCHEMICAL KINETICS ON TRANSITION METAL SURFACES ...... 570 Naveen Agrawal, Sharad Maheshwari, Michael Janik (599F) UNIFIED APPROACH TO IMPLICIT AND EXPLICIT SOLVENT SIMULATIONS OF ELECTROCHEMICAL REACTION ENERGETICS ...... 571 Joseph Gauthier, Colin Dickens, Jens Norskov, Karen Chan

(513FX) MULTISCALE MODELING OF CHEMICAL REACTIONS: FROM PHYSICS-BASED REACTIVE FORCE FIELDS TO MIXED-RESOLUTION REACTIVE COARSE-GRAINED MODELS ...... 572 Alexander V. Mironenko

(608A) CHEMCHECK: A CANTERA DEBUGGING TOOL TO DETECT SYNTAX AND CHEMICAL ERRORS IN CHEMKIN FILES ...... 573 Chao Xu, Richard H. West

(608B) INSIGHTS INTO BIPHENYL SYNTHESIS FROM BENZENE PYROLYSIS AND OXIDATIVE DEHYDROGENATION USING R M G AND QUANTUM CHEMISTRY ...... 574 Phillip R. Westmoreland

(608C) THE LOW-TEMPERATURE OXIDATION OF DIETHYL ETHER WITH NON- BOLTZMANN REACTIONS OF HOT RADICALS ...... 575 Aaron Danilack, Stephen J. Klippenstein, Yuri Georgievskii, C. Franklin Goldsmith

(608D) EXPLORING CHEMISTRY INTO HEAVY HYDROCARBONS: AUTOMATIC FRAGMENT MODELING ...... 576 Yen-Ting Wang, William H. Green

(608F) RADLIB: A RADIATION PROPERTY LIBRARY FOR COMBUSTION SIMULATION ...... 577 Sally Jensen, Victoria B. Stephens

(608G) UNRAVELLING THE COMBUSTION AND PYROLYSIS CHEMISTRY OF OXYMETHYLENE ETHERS AS POTENTIAL E-FUEL ...... 578 Kevin De Ras, Ruben Van De Vijver, Marvin Kusenberg, Luc-Sy Tran, Hwasup Song, Thomas Panaget, Joris W. Thybaut, Guillaume Vanhove, Kevin Van Geem

(628A) EFFECTS OF CU-ZEOLITE PORE SIZE, SHAPE, AND CONNECTIVITY ON THE SELECTIVE CATALYTIC REDUCTION OF NOX WITH NH-3 ...... 579 Casey B. Jones, Zhenghang Zhao, Claire T. Nimlos, Siddarth Krishna, Sichi Li, Subramanian Prasad, Ahmad Moini, William F. Schneider, Rajamani Gounder

(628B) AMMONIA PRODUCTION DURING THREE-WAY CATALYSIS IS DUE TO ATOMICALLY DISPERSED RHODIUM ...... 580 Chithra Asokan, Yang Yang, Alan Dang, Andrew (Bean) Getsoian, Phillip Christopher

(628C) PUSHING THE LIMITS OF PRECIOUS METAL ATOM ECONOMY FOR THREE- WAY-CATALYSTS (TWC): THERMALLY STABLE AND HIGHLY ACTIVE SINGLE RH ATOM CATALYSTS (RH1/CERIA) FOR NO ABATEMENT ...... 581 Konstantin Khivantsev, Carlos G. Vargas, Jinshu Tian, Libor Kovarik, Nicholas Jaegers, Janos Szanyi, Yong Wang

(628D) ENHANCED CH4 CONVERSION OVER PT+PD/AL2O3 + MN0.5FE2.5O4 SPINEL CATALYST: IMPACT OF OXYGEN STORAGE MATERIAL ...... 582 Pak Wing Chen, Kyle Karinshak, Ru-Fen Liu, Lars C. Grabow, Michael P. Harold

(628F) COBALT AS AN EFFICIENT PROMOTER IN LOW-LOADING PD/BEA CATALYSTS FOR CH4 OXIDATION ...... 584 Junjie Chen, Jungkuk Lee, Eleni A. Kyriakidou (653A) RHODIUM SINGLE-ATOMS VS. NANOCLUSTERS ON TITANIA FOR REVERSE WATER GAS SHIFT REACTION: A FIRST-PRINCIPLES STUDY ...... 585 Frank Doherty, Bryan R. Goldsmith

(653B) ELUCIDATING THE INFLUENCE OF ELECTRIC FIELDS TOWARD CO2 ACTIVATION ON YSZ(111) ...... 586 Nisa Ulumuddin, Jung-Il Yang, Su Ha, Jean-Sabin McEwen

(653C) STRONG INFLUENCE OF THE NUCLEOPHILE ON THE RATE AND SELECTIVITY OF 1,2-EPOXYOCTANE RING-OPENING CATALYZED BY TRIS(PENTAFLUOROPHENYL)BORANE ...... 587 Charmaine Bennett, Mihir Bhagat, Ying Yu, Arjun Raghuraman, Matthew Belowich, Sonbinh Nguyen, Linda Broadbelt, Justin Notestein

(653D) LEVERAGING DISPARATE EXPERIMENTAL AND AB INITIO DATA TO MODEL THE REACTION NETWORK OF CO2 UPGRADING TO C1 PRODUCTS ...... 588 Huijie Tian, Srinivas Rangarajan

(653E) COMPUTATIONAL ANALYSIS OF ALDOL CONDENSATION AND FISSION REACTIONS ON SOLID ACID CATALYSTS...... 589 Shubham Malviya, Koushik Ponnuru, Friederike C. Jentoft, Peng Bai

(653F) AUTOMATIC MECHANISM GENERATION USING RMG, LINEAR SCALING RELATIONSHIPS, AND SENSITIVITY ANALYSES APPLIED TO THE CATALYTIC PARTIAL OXIDATION OF METHANE ...... 590 Emily Mazeau, Katrin Blondal, C. Franklin Goldsmith, Richard H. West

(653G) GRAPH THEORY APPLIED TO PLASMA CHEMICAL REACTION ENGINEERING ...... 591 Thomas D Holmes, Rachael H. Rothman, William B. Zimmerman

(653H) TEMPORAL ANALYSIS OF PRODUCTS STUDY OF ETHANOL DEHYDROGENATION AS A DECISIVE REACTION STEP FOR ISO-BUTANOL PRODUCTION ...... 592 Joachim Pasel, Johannes Häusler, Dirk Schmitt, Astrid Besmehn, Maria Meledina, Ralf Peters

(677A) SOLVENT MOLECULES COCATALYZE O2 REDUCTION THROUGH PROTON- ELECTRON TRANSFER PATHWAYS ON PD NANOPARTICLES ...... 594 Jason S. Adams, Ashwin Chemburkar, Pranjali Priyadarshini, Yubing Lu, Ayman M. Karim, Tomas Ricciurdulli, Matthew Neurock, David Flaherty

(677B) SOLVATION OF WATER AND ALKANOLS CONFINED WITHIN BRØNSTED ACID ZEOLITES: KINETIC EFFECTS OF PROTONATED CLUSTERS AND EXTENDED NETWORKS ...... 595 Jason S. Bates, Brandon C. Bukowski, Jeffrey Greeley, Rajamani Gounder

(677C) MECHANISMS OF DIENE AND FORMALDEHYDE FORMATION AND THEIR SELECTIVE ELIMINATION BY H2 TO ELONGATE CATALYST LIFETIMES DURING METHANOL-TO-OLEFINS REACTIONS ...... 596 Mykela Deluca, Lauren Kilburn, David Hibbitts

(677D) UNDERSTANDING ADSORPTION OF MODEL BIO-OIL COMPOUNDS IN AQUEOUS-PHASE FROM FIRST-PRINCIPLES ...... 597 Isaiah Barth, James Akinola, Nirala Singh, Bryan R. Goldsmith (677E) INFLUENCE OF ACTIVE SITE DENSITY AND ARRANGEMENT ON THE KINETICS OF NOX SELECTIVE CATALYTIC REDUCTION WITH NH3 OVER CU-CHA ZEOLITES ...... 598 Siddarth Krishna, Casey B. Jones, Ishant Khurana, Jeffrey T. Miller, Fabio H. Ribeiro, William F. Schneider, Rajamani Gounder

(677F) ON THE ACID SITES OF PHOSPHOROUS MODIFIED ALL-SILICA ZEOLITES ...... 599 Gaurav Kumar, Limin Ren, Paul Dauenhauer, Michael Tsapatsis, Omar Abdelrahman

(677G) A SPECTROSCOPIC STUDY OF THE REACTION MECHANISM FOR OXIDATIVE SCISSION OF METHYL KETONES OVER SUPPORTED VANADIUM OXIDES ...... 600 Bowei Liu, Ran Zhu, Siwen Wang, Jesse Bond

(677H) A TRANSIENT KINETIC ANALYSIS OF THE EVOLUTION OF CERIUM OXIDE TOWARDS CATALYZING NON-OXIDATIVE ALKANOL DEHYDROGENATION ...... 601 Sadia Afrin, Praveen Bollini

(684B) CFD-DEM SIMULATION OF GAS-SOLID FLUIDIZED BEDS WITH DETAILED HETEROGENEOUS CHEMISTRY ...... 603 Florian Wéry, Laurien Vandewalle, Geraldine J. Heynderickx, Kevin Van Geem

(684C) DYNAMIC SIMULATION OF METAL OXIDE REDUCTION PROCESSES USING A COUPLED REACTOR-PARTICLE-CONTINUITY MODEL ...... 604 Jiangtao Lu, E. A. J. F. Peters, Fred Borninkhof, Robert Terörde, J. A. M. Kuipers

(684D) BRIDGING THE GAPS: FROM PARTICLE-RESOLVED TO MULTI-TUBULAR REACTOR TO PROCESS SIMULATION ...... 605 Sang Han, Thomas Eppinger, Ravindra Aglave

(684E) PARTICLE-RESOLVED FIXED-BED CFD FOR METHANOL OXIDATION TO FORMALDEHYDE ...... 606 Anthony G. Dixon, Behnam Partopour

(684F) DETERMINING CATALYTICALLY RELEVANT SURFACE STRUCTURES VIA MULTISCALE MODELS: MODELING DISTRIBUTION TENDENCIES OF NOBLE METALS ON FE(100) ...... 607 Isaac Onyango, Gregory Collinge, Yong Wang, Jean-Sabin McEwen

(684G) EFFICIENT METHOD FOR REAL-TIME SIMULATIONS OF MONOLITH REACTORS WITH DETAILED KINETIC MODELS ...... 608 Mingjie Tu, Vemuri Balakotaiah

(512S) MULTI-SCALE MODELING OF CO2 CONVERSION PROCESSES CATALYZED BY HETEROGENEOUS CATALYSTS ...... 609 Aleix Comas-Vives

(691A) MODIFYING THE ENTROPY OF ADSORBATES BOUND TO ATOMICALLY DISPERSED METALS BY SUPPORT FUNCTIONALIZATION ...... 610 Gregory Zakem, Insoo Ro, Phillip Christopher

(691C) USING ATOMIC LAYER DEPOSITION TO UNDERSTAND SUPPORT EFFECTS ON CO2C FORMATION IN ZNO-MODIFIED CO CATALYSTS DURING SYNGAS REACTION ...... 611 Sindhu Nathan, Arun Asundi, Adam S. Hoffman, Alexey Boubnov, Jiyun Hong, Simon R. Bare, Stacey F. Bent (691D) OBSERVATION AND ELUCIDATION OF THE BIMETALLIC STRUCTURE OF MOO3-PROMOTED RH CATALYSTS FOR SYNGAS CONVERSION TO ALCOHOLS USING IN-SITU XAS ...... 612 Adam S. Hoffman, Arun Asundi, Stacey F. Bent, Simon R. Bare

(691E) ATOM-BY-ATOM ACTIVE SITE SYNTHESIS BY LIQUID-PHASE ATOMIC LAYER DEPOSITION ...... 613 Benjamin P. Le Monnier, Louisa Savereide, Murat Kiliç, Raphael Schnyder, Mounir D. Mensi, Ursula Roethlisberger, Jeremy S. Luterbacher

(691F) UNDERSTANDING PLASMA CATALYSIS, USING MULTI-MODAL OPERANDO SPECTROSCOPY ...... 614 Casey O'Brien, Garam Lee, Justin Easa

(691G) REDISPERSION OF PT NANOPARTICLES TO SINGLE ATOMS OVER REDUCIBLE METAL OXIDES ...... 615 Yunzhu Wang, Jiayi Fu, Weiqing Zheng, Dionisios G. Vlachos

(691H) HIGHLY CARBON-RESISTANT SILICA NANOTUBE SUPPORTED PT-NI-CE CATALYSTS FOR LOW TEMPERATURE DRY REFORMING OF METHANE ...... 616 Sunkyu Kim, Erdem Sasmaz

(696A) DRM+COSORB PROCESS FOR SYNGAS PRODUCTION WITH HIGH H2/CO RATIO ...... 617 Shaik Afzal, Debalina Sengupta, Mahmoud El-Halwagi, Nimir Elbashir

(696B) PROMOTED PEROVSKITES FOR LOW-TEMPERATURE CHEMICAL LOOPING REFORMING ...... 618 Luke Neal, Vasudev Pralhad Haribal, Fanxing Li

(696C) OXIDATIVE DRY REFORMING OF METHANE TO SYNGAS ON A NI/AL2O3 CATALYST ...... 619 Puneet Kumar Chaudhary, Goutam Deo

(696D) ISOLATING THE EFFECT OF METAL COMPOSITION ON BI-FUNCTIONAL PT/CERIA-ZIRCONIA LOW TEMPERATURE REFORMING CATALYSTS ...... 620 Yetunde O. Sokefun, Matthew M. Yung, Babu Joseph, John Kuhn

(696H) USING CEXTI1-XOD SUPPORTED NI FOR DRY REFORMING OF ETHANE ...... 621 Qian Yang, Patrick Brown, Teneil Schumacher, Jing Zhou, Joseph H. Holles

(750B) RHODIUM SULFIDE (RHXSY) AS A HALIDE-RESISTANT NITRATE REDUCTION ELECTROCATALYST FOR WASTEWATER REMEDIATION ...... 622 Danielle Richards, Samuel D. Young, Bryan R. Goldsmith, Nirala Singh

(750C) CONTROLLING HYDROGENATION RATES VIA APPLIED POTENTIAL AND BRØNSTED ACIDITY IN WATER ...... 623 Udishnu Sanyal, Laura C. Meyer, Katherine Koh, Donald M. Camaioni, Johannes A. Lercher, Oliver Y. Gutiérrez

(750D) ADSORPTION OF OXYGENATED AROMATICS AND ORGANICS ON PT AND RH IN AQUEOUS PHASE ...... 624 James Akinola, Isaiah Barth, Bryan R. Goldsmith, Nirala Singh

(750F) METAL-ORGANIC FRAMEWORKS FOR OXYGEN ELECTROCHEMISTRY ...... 625 Tyler Sours, Anjli M. Patel, Jens Norskov, Samira Siahrostami, Ambarish Kulkarni (750G) LOW-TEMPERATURE THERMAL CATALYTIC AND ELECTROCATALYTIC APPROACHES FOR LIQUID-PHASE LIGHT ALKANE UPGRADING ...... 626 Coleman Kronawitter, Yulei Wang, Sadi Gurses, Noah Felvey

(750H) UNDERSTANDING THE ROLES OF WATER DURING ELECTROCHEMICAL C-H ACTIVATION IN THERMODYNAMICALLY NON-IDEAL BLENDED ELECTROLYTES ...... 627 Kindle Williams, Jessica Cohen, Kyoungsuk Jin, Joseph H. Maalouf, Aditya M. Limaye, Karthish Manthiram

(751I) COMBINED DFT AND MICROKINETIC INVESTIGATION OF CO2 CONVERSION REACTION MECHANISMS AND ADDRESSING THE COKING PROBLEM: ON NI, NIB AND NIB BASED SINGLE ATOM ALLOY CATALYSTS ...... 628 Ojus Mohan, Shambhawi Shambhawi, Alexei A. Lapkin, Samir H. Mushrif

(751A) OBSERVING SINGLE-ATOM CATALYTIC SITES DURING REACTIONS USING ELECTROSPRAY IONIZATION MASS SPECTROMETRY ...... 629 Max J. Hülsey, Ning Yan

(751B) A SIMPLE, GENERALIZABLE SYNTHESIS OF PDAU/SIO2 SINGLE ATOM ALLOY CATALYSTS ...... 630 Anhua Dong, Abolfazl Shakouri, John R. Regalbuto

(751C) CO-FTIR DIAGNOSIS OF ATOMIC ISOLATION IN DILUTE LIMIT ALLOY CATALYSTS ...... 631 Leandro T. De Castro, Christopher Williams, John R. Regalbuto

(751D) DESIGNING HYBRID PLASMONIC NANOSTRUCTURES FOR PHOTOCATALYSIS ...... 632 Steven Chavez, Umar Aslam, Vishal Govind Rao, Suljo Linic

(751E) SUPPORTED GOLD CLUSTERS WITH MODULATED ENVIRONMENT AS HIGHLY STABLE CATALYSTS FOR PROPYLENE EPOXIDATION ...... 633 Nidhi Kapil, Tobias Weissenberger, Fabio Cardinale, Panagiotis Trogadas, Michael Nigra, Marc-Olivier Coppens

(751G) INFLUENCE OF NI-ZN ALLOY FORMATION ON CATALYTIC ACTIVITY AND COKE-RESISTANCE OF NI/MG (ZN)(AL)O CATALYST FOR DRY REFORMING OF METHANE ...... 634 Anjaneyulu Chatla, Fatima Abu-Rub, Nimir Elbashir

(756A) KINETIC ROLE OF WATER ON EVOLUTION OF EXTRA FRAMEWORK AL SITES AND THEIR INFLUENCE ON ALKANE CRACKING ...... 635 Tram Ngoc Pham, Vy T. Nguyen, Sarah Horstmeier, Bin Wang, Jeffery L. White, Steven Crossley

(756B) CHARACTERIZATION OF GA SPECIATION IN GA/H-ZSM-5 BY IN-SITU TRANSMISSION FTIR SPECTROSCOPY ...... 636 Yong Yuan, Bingjun Xu

(756C) KINETIC STUDY OF ETHANE AROMATIZATION: INFLUENCE OF METAL FUNCTION ON THE EARLY-STAGE REACTIVITY AND STABILITY ...... 637 Yizhi Xiang, Siavash Fadaeerayeni, Hossein Toghiani

(756D) NEW MECHANISTIC UNDERSTANDING OF ETHYLENE POLYMERIZATION WITH ISOLATED D8 METAL ATOMS IN ZEOLITES VIA PRECISE MOLECULAR SYNTHESIS AND OPERANDO SPECTROSCOPY ...... 638 Nicholas Jaegers, Konstantin Khivantsev, Libor Kovarik, Jian Z. Hu, Yong Wang, Janos Szanyi (756E) PROMOTION OF CROSS-COUPLING REACTIONS IN THE LIQUID-PHASE OXIDATION OF ALCOHOLS OVER NANOPOROUS AU ...... 639 Nathaniel M. Eagan, Georgios Giannakakis, Paul Kress, Matthew Montemore, Maria Flytzani-Stephanopoulos, E. Charles H. Sykes

(756F) DESIGN OF BIMETALLIC CATALYSTS FOR ALKANE SELECTIVE DEHYDROGENATION ...... 640 Tao Wang, Frank Abild-Pedersen

(756G) THEORETICAL INSIGHTS INTO HETEROGENEOUS ETHYLENE HYDROFORMYLATION ON ATOMICALLY DISPERSED RH SUPPORTED BY REOX- MODIFIED ?-AL2O3 ...... 641 Seungyeon Lee, Ji Qi, Stavros Caratzoulas, Phillip Christopher, Dionisios G. Vlachos

(756H) OLEFIN OLIGOMERIZATION ON ACIDIC ZEOLITES: A MECHANISTIC MODEL FOR CATALYST OPTIMIZATION ...... 642 Sergio Vernuccio, Elizabeth E. Bickel, Rajamani Gounder, Linda Broadbelt

(758A) CONDITION-DEPENDENT PD SPECIATION AND NO ADSORPTION IN PD/ZEOLITES ...... 643 Keka Mandal, Yuntao Gu, Karl Westendorff, Sichi Li, Josh A. Pihl, Lars C. Grabow, William S. Epling, Christopher Paolucci

(758B) INFLUENCE OF COPPER SITE STRUCTURE AND PROXIMITY IN CU-CHA ZEOLITES ON PARTIAL METHANE OXIDATION TO METHANOL ...... 644 Laura N. Wilcox, Daniel T. Bregante, Changming Liu, Christopher Paolucci, David Flaherty, Rajamani Gounder

(758C) STRUCTURE OF FE(II) SITES SITUATED WITHIN THE NODES OF METAL- ORGANIC FRAMEWORK MATERIALS AND THEIR REACTIVITY FOR LOW TEMPERATURE METHANE TO METHANOL CONVERSION ...... 645 Matthew C. Simons, Jenny G. Vitillo, Steven Prinslow, Melike Babucci, Adam S. Hoffman, Michelle Beauvais, Zhihengyu Chen, Christopher Cramer, Karena W. Chapman, Simon R. Bare, Bruce C. Gates, Connie C. Lu, Laura Gagliardi, Aditya Bhan

(758D) DFT INVESTIGATIONS FOR THE INFLUENCE OF THE FRAMEWORK TOPOLOGY IN CU2+ EXCHANGE AND SITING PREFERENCE IN ZEOLITES ...... 646 Zhenghang Zhao, Sichi Li, Yujia Wang, Subramanian Prasad, Ahmad Moini, Rajamani Gounder, William F. Schneider

(758E) FIRST DETECTION AND CHARACTERIZATION OF SUPER-ELECTROPHILIC METAL (PT+2, PD+2, AG+) CATIONS IN ZEOLITE SSZ-13: NOVEL CHEMISTRY FOR ADSORPTION AND CATALYSIS APPLICATIONS ...... 647 Konstantin Khivantsev, Nicholas Jaegers, Libor Kovarik, Mark Engelhard, Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Yong Wang, Janos Szanyi

(758F) PROPANE DEHYDROGENATION OVER ZN-EXCHANGED H-MFI ZEOLITES ...... 648 Danna Nozik, Natalie Lefton, Francesca Tinga, Alexis T. Bell

(758G) CHARACTERIZATION OF M2+ OPEN-METAL SITE FORMATION IN MIL-100 METAL-ORGANIC FRAMEWORK CATALYSTS FOR THE DIRECT OXIDATION OF LIGHT ALKANES ...... 649 Jacklyn N. Hall, Praveen Bollini (758H) SYNTHESIS OF GA, ZR, V, AND CR -DOPED 3D-PRINTED ZSM-5 MONOLITHS AND THEIR CATALYTIC PERFORMANCE FOR SELECTIVE DEHYDROGENATION OF PROPANE IN THE PRESENCE AND ABSENCE OF CO2 ...... 650 Shane Lawson, Alireza Farsad, Fateme Rezaei, Felipe Polo-Garzon, Ali Rownaghi

(209A) A DATA-DRIVEN APPROACH TO UNDERSTANDING AND PREDICTING THE EARLY FORMATION OF THE SOLID-LIQUID ELECTROLYTE INTERPHASE ...... 651 Kristin Persson

(209B) ACCELERATING THE DISCOVERY OF NOVEL PEROVSKITES WITH ROBOTS AND DATA ...... 652 Joshua Schrier

(209C) STREAMLINING SMALL MOLECULE DESIGN AND SYNTHESIS ...... 653 Connor W. Coley

(209D) TRANSITIONING FROM ‘TRADITIONAL’ TO DATA-DRIVEN 'WET’ LABORATORIES: GROWING-PAINS AND FUTURE OUTLOOK ...... 654 Lilo Pozzo, Jaime Rodriguez Jr., Kacper Lachowski, Caitlyn Wolf, Sage Scheiwiller, Maria Politi, Shrilakshmi Bonageri

(209E) ACCELERATING MOLECULAR DISCOVERY WITH MACHINE LEARNING AND AI ...... 655 Olexandr Isayev

(344A) WATER IS THE OXYGEN SOURCE FOR METHANOL PRODUCED IN PARTIAL OXIDATION OF METHANE IN A FLOW REACTOR OVER CU-SSZ-13 ...... 656 Aibolat Koishybay, Daniel F. Shantz

(344B) NOVEL APPROACH FOR THE DELAMINATION OF THE ZEOLITE MCM-22 ...... 657 Laura Lorena Silva, Mariana V. Rodrigues, Michael Stellato, Andreas Bommarius, Carsten Sievers, Leandro Martins

(344C) EVALUATION OF CHROMIUM SITES IN CR/ZSM-5 FOR ETHANE DEHYDROGENATION ...... 658 Noah Felvey, Coleman Kronawitter, Ron C. Runnebaum

(344D) ROLES OF INTERACTION BETWEEN COMPONENTS IN CUO-ZNO-ZRO2- AL2O3/HZSM-5 BIFUNCTIONAL CATALYSTS FOR DIRECT SYNTHESIS OF DIMETHYL ETHER VIA CO2 HYDROGENATION ...... 671 Xiao Fan, Shoujie Ren, Baitang Jin, Shiguang Li, Miao Yu, Xinhua Liang

(344F) SYNTHESIS, CHARACTERIZATION, AND CATALYTIC TESTING OF IRON(III)- CONTAINING SSZ-70 ...... 672 Christopher Lew, Stacey Zones, Cong-Yan Chen, Gary J. Long, Fernande Grandjean, Andrew S. Ichimura, Dan Xie, Nicolás A. Grosso Giordano, Khetpakorn Chakarawet, Howard S. Lacheen, Bi-Zeng Zhan

(36G) CATALYTIC PERFORMANCE OF IRON ENCAPSULATED IN ZSM-5 FOR CO2 AND CO HYDROGENATION ...... 673 Jane N. Agwara, Marc Porosoff

(344H) QUANTIFICATION OF INTRAPOROUS HYDROPHILIC BINDING SITES IN LEWIS ACID ZEOLITES AND CONSEQUENCES FOR SUGAR ISOMERIZATION CATALYSIS ...... 674 Juan Carlos Vega-Vila, Rajamani Gounder (344I) HY ZEOLITE SUPPORTED MOLECULAR IRIDIUM CATALYSTS: A COMPARISON BETWEEN SINGLE-SITE AND PAIR-SITE CATALYSTS ON ZEOLITES ...... 675 Erjia Guan, Bruce C. Gates

(344K) CONVERSION OF METHANE TO METHANOL IN CU-EXCHANGED SSZ-13 ...... 676 Jake Gold, Florian Göltl, Saurabh Bhandari, Stacey Zones, James A. Dumesic, Manos Mavrikakis

(344L) OLEFIN METHYLATION AND CHAIN INITIATORS IN THE METHANOL TO HYDROCARBON REACTION OVER IRON ZEOLITES ...... 677 Mark Lafollette, Raul F. Lobo

(344M) EFFECTS OF MFI CRYSTALLITE PROPERTIES ON PROPENE OLIGOMERIZATION RATE AND SELECTIVITY...... 678 Elizabeth E. Bickel, Fabio H. Ribeiro, Rajamani Gounder

(344N) EFFECTS OF NI SITE DENSITY ON DEACTIVATION RATES AND MECHANISMS DURING ETHENE OLIGOMERIZATION ON NI-BETA ZEOLITES ...... 679 Arunima Saxena, Ravi Joshi, Elsa Koninckx, Linda Broadbelt, Rajamani Gounder

(344Q) A MULTIDIRECTIONAL APPROACH TO UNDERSTANDING AND CONTROLLING ZEOLITE CRYSTALLIZATION ...... 680 Adam J. Mallette, Emily Freeman, Giannis Mpourmpakis, Radha Kishan Motkuri, James Neeway, Jeffrey D. Rimer

(344R) DFT ANALYSIS OF ETHENE OLIGOMERIZATION ON METAL EXCHANGED ZEOLITES ...... 681 Ranga Rohit Seemakurthi, Arunima Saxena, Elsa Koninckx, Linda Broadbelt, Rajamani Gounder, Jeffrey Greeley

(344S) SEED-ASSISTED SYNTHESIS OF THE HIERARCHICAL ZEOLITES ...... 682 Rishabh Jain, Aseem Chawla, Noemi Linares, Javier García-Martínez, Jeffrey D. Rimer

(344T) BRIDGING THE GAP OF BATCH-WISE TO CONTINUOUS ZEOLITE SYNTHESIS THROUGH MICROFLUIDIC REACTOR DESIGN ...... 683 Jacob Crislip, Andrew R Teixeira

(344U) UNDERSTANDING THE ENTROPIC CONTRIBUTIONS OF IRREVERSIBLY BOUND ADSORBATES ON ZEOLITE SURFACES ...... 684 Ajibola Lawal, Omar Abdelrahman

(344V) AG ION-EXCHANGED ZSM-5 ZEOLITES FOR HYDROCARBONS TRAPPING APPLICATIONS ...... 685 Jungkuk Lee, Eleni A. Kyriakidou

(344W) DEVELOPMENT OF MESOPORE-CONTAINING CON-TYPE ZEOLITE WITH UNIQUE ACIDIC AND CATALYTIC PROPERTIES...... 686 Sungsik Park, Gakuji Sato, Hiroaki Onozuka, Susumu Tsutsuminai, Hermann Gies, Junko N. Kondo, Toshiyuki Yokoi

(344X) UNDERSTANDING DEALUMINATION MECHANISMS IN PROTONIC AND CATIONIC ZEOLITES ...... 687 Jifeng Sun, Hanjun Fang, Peter I. Ravikovitch, David S. Sholl

(344Y) ENHANCING HYDROPHOBICITY AND CATALYTIC ACTIVITY OF NANO-SN- BETA THROUGH POST-SYNTHETIC TREATMENT WITH FLUORIDE ...... 688 Alexander Spanos, Aamena Parulkar, Nicholas Brunelli (344Z) HYDROTHERMAL AGEING MECHANISM OF SAPO-34 STUDIED BY KINETIC ANALYSIS OF TEMPERATURE PROGRAMMED DESORPTION DATA ...... 689 Rebecca Gibson, Mark Simmons, E. Hugh Stitt, Stephen Schuyten, Robert Gallen

(344AA) CONTRASTING DIENE FORMATION PATHWAYS WITH METHYLS AND LARGER ALKYLS DURING METHANOL-TO-OLEFIN REACTIONS IN MFI AND CHA USING DFT ...... 690 Lauren Kilburn, Mykela Deluca, David Hibbitts

(344AD) A PARADIGM SHIFT IN CATALYST STABILITY FOR TOLUENE ALKYLATION WITH METHANOL TO PRODUCE P-XYLENE ...... 691 Deependra Parmar, Seunghyeok Cha, Taha Salavati-Fard, Lars C. Grabow, Jeffrey D. Rimer

(344AE) FINNED ZEOLITE CATALYST: AN EMERGING CLASS OF HIERARCHICAL MATERIAL ...... 692 Heng Dai, Yufeng Shen, Taimin Yang, Choongsze Lee, Donglong Fu, Ankur Agarwal, Thuy T. Le, Michael Tsapatsis, Jeremy C. Palmer, Bert M. Weckhuysen, Paul Dauenhauer, Xiaodong Zou, Jeffrey D. Rimer

(344AF) THE EFFECT OF CONFINEMENT ON SELF-DIFFUSIVITIES AND HYDROGEN BONDING NETWORK OF ORGANIC LIQUIDS INSIDE A NANOPOROUS SILICA CATALYST ...... 693 Nilesh Varadan Orupattur, Xuebin Feng, Samir H. Mushrif

(513A) THE CATALYTIC EFFECT OF ASH CONTENT ON CO2 GASIFICATION OF BIOCHAR ...... 694 Delphine Troast, Derek Ni, Amanda Simson

(513C) PRETREATMENT EFFECT ON PALLADIUM CATALYST FOR DIRECT SYNTHESIS OF HYDROGEN PEROXIDE ...... 695 Seok Ho Lee, Geun-Ho Han, Kwan-Young Lee

(513F) SUSTAINABLE SOLID ACID CARBON CATALYSTS FROM RENEWABLE BIOMASS FOR FINE AND SPECIALTY CHEMICAL SYNTHESIS ...... 696 Sarada Sripada, James Kastner

(513G) EVALUATION OF A NOVEL NICKEL-CERAMIC FILTER FOR HOT GAS REMOVAL OF TARS AND PARTICULATES FROM BIOMASS SYNGAS ...... 697 Devin Peck, Prashanth R. Buchireddy

(513I) DYNAMIC THERMOGRAVIMETRIC STUDIES OF WOODY AND HERBACEOUS BIOMASS ...... 698 David Wagner

(513J) SURFACTANT ASSISTED SELF ASSEMBLY OF MESOPOROUS NIO CATALYSTS FOR THE DEOXYGENATION OF OLEIC ACID ...... 699 James M. Crawford, Courtney S. Smoljan, Moises A. Carreon

(513L) A DFT STUDY ON THE CATALYTIC TRANSFER HYDROGENATION OF METHYL LEVULINATE ON A DEFECTIVE UIO-66 ...... 700 Ramakrishna Krishnan, Kuiwei Yang, Jianwen Jiang

(513M) KINETICS OF ACYLATION OF 2-METHYLFURAN WITH FATTY ACID ANHYDRIDE AND ALMCM41...... 701 Ankita Naik, Kristeen Joseph, Manish Shetty, M. Alexander Ardagh, Paul Dauenhauer (513N) MOLECULAR FRACTIONATION AND DESCRIPTION OF FOOD WASTE HYDROTHERMAL BIO-CRUDES ...... 702 Heather O. Leclerc, Geoffrey Tompsett, Feng Cheng, Amy M. McKenna, Michael T. Timko, Andrew R Teixeira

(513O) MECHANISMS AND CONTROL OF INDUSTRIAL MULTISTAGE CHEMICAL REACTIONS FROM RENEWABLE RESOURCE ...... 703 Froze Jameel, Esra Boz, Matthias Stein

(513Q) A COMPARATIVE MULTISCALE COMPUTATIONAL STUDY OF METHANE DRY AND TRI REFORMING ON NICKEL CATALYSTS ...... 704 Katherine Hassan-Legault, Ojus Mohan, Samir H. Mushrif

(513R) UNDERSTANDING IONIC LIQUID ASSISTED SELECTIVE CO2 REDUCTION OVER BI CATALYST ...... 705 Sahithi Gorthy, Matthew Neurock, Joel Rosenthal

(513S) PROBING THE ROLE OF H2S ON CO2 HYDROGENATION ON MOS2 ...... 706 Lohit Sharma, Srinivas Rangarajan, Jonas Baltrusaitis

(513T) NI-BASED CATALYSTS WITH ENHANCED COKE RESISTANCE FOR DRY REFORMING OF METHANE ...... 707 Yaning Wang, Binhang Yan

(513U) CONVERSION PROCESSES OF CARBON DIOXIDE INTO USEFUL CHEMICALS ...... 708 Emmanuel Dada, Elizabeth Osadare

(513W) NANO AG DECORATED MOS2 NANOSHEETS THROUGH 1T TO 2H PHASE CONVERSION FOR PHOTOCATALYTICALLY REDUCING CO2 TO METHANO ...... 709 Xiaohong Yin

(513X) THE KINETICS AND TRENDS IN PROMOTED METHANE DRY REFORMING ON DUAL-SITE CO3MO3N CATALYSTS ...... 710 Narges Manavi, Bin Liu

(513Z) SMART CATALYST DESIGN FOR CHEMICAL CO2 RECYCLING: REFORMING AND HYDROGENATION AS CASE STUDY ...... 711 Angie Merkouri, Estelle Le Saché, Laura Pastor-Perez, Melis S. Duyar, Tomás Ramirez- Reina

(513AA) INSIGHT INTO THE CARBONATE FORMATION OF NI RICH NMC CATHODE MATERIALS WITH CO2 ...... 712 Zongtang Fang, Yixiao Wang, Qiang Wang, David Dixon, Rebecca Fushimi

(513AB) EARTH-ABUNDANT TRANSITION METAL SINGLE ATOM ELECTROCATALYSTS FOR SELECTIVE CO2 REDUCTION IN WATER ...... 714 Haotian Wang

(513AC) INDIUM OXIDE CATALYSTS FOR CO2 HYDROGENATION TO METHANOL: ROLE OF SUPPORT IN THE ACTIVITY AND SELECTIVITY ...... 715 Clarita Y. Regalado Vera, Lu-Cun Wang, Narges Manavi, Bin Liu, Meng Zhou, Dong Ding

(513AE) ELECTROCHEMICAL CO2 CONVERSION IN MOLTEN CARBONATE SALTS: THE GOOD, THE BAD, AND THE UNKNOWN ...... 716 Andrew B. Wong (513AH) CAN THERMOCATALYTIC TRANSFORMATIONS OF CAPTURED CO2 REDUCE CO2 EMISSIONS? ...... 717 Jingpeng Zhang, Zhengwen Li, Zhihe Zhang, Binhang Yan

(513AI) PROMOTER AND SUPPORT EFFECTS ON TRANSITION METAL CARBIDES FOR CO2 HYDROGENATION ...... 718 Mitchell B. Juneau, Marc Porosoff

(513AJ) STRUCTURE-ACTIVITY RELATIONSHIP OF NANOSTRUCTURED CERIA FOR THE CATALYTIC CONVERSION OF METHANOL AND CARBON DIOXIDE TO DIMETHYL CARBONATE ...... 719 Jawad Al Drwish, Fateme Rezaei, Ali Rownaghi

(513AK) SIO2 SUPPORTED LA0.5BA0.5FEO3 COMPOSITE PELLETS FOR LOW- TEMPERATURE THERMOCHEMICAL CONVERSION OF CARBON DIOXIDE ...... 720 Hanzhong Shi, Venkat Bhethanabotla, John Kuhn

(513AL) COMPUTATIONAL INVESTIGATION OF TRANSITION METAL SULFIDES FOR OVERCOMING THE CHALLENGES OF ELECTROCATALYTIC CO2 REDUCTION ...... 721 Foroogh Khezeli, Maggie McGovern, Craig Plaisance

(513AN) THERMOCHEMICAL CONVERSION OF CO2 USING DOPED CERIA MATERIALS ...... 722 Rahul Bhosale, Suliman Rashid

(513AO) SYNTHESIS OF FUMED SILICA SUPPORTED NI AND CU CATALYST FOR CARBON DIOXIDE CONVERSION ...... 723 Ahmed Aheed, Mohd Ali H Saleh Saad, Anand Kumar

(513AP) PROTOCOL AND INSIGHTS FOR ELECTROCHEMICAL CHARACTERIZATION OF COMMERCIAL, CARBON-BASED CATALYST SUPPORTS ...... 724 Jacob Fields, Zixuan Wang, Collin Sindt, Nirala Singh, Syed Mubeen

(513AQ) COHESIVE STATISTICALLY-RIGOROUS KINETIC MODELING OF ELECTROCATALYTIC CARBON DIOXIDE REDUCTION ...... 725 Joy Zeng, Nathan Corbin, Kindle Williams, Karthish Manthiram

(513AS) BIFUNCTIONAL NICKEL AND COPPER ELECTROCATALYSTS FOR CO2 REDUCTION AND THE OXYGEN EVOLUTION REACTION ...... 726 Hanqing Pan, Christopher Barile

(513AU) UNPRECEDENTED CATALYTIC PHOTOPROTECTION WITH AN EARTH- ABUNDANT AND NON-TOXIC MATERIAL ...... 727 Manish Mishra, Juan Callajas, Michaeleen Pacholski, Antony Van Dyk, David G. Barton, James Bohling, Alexander Katz

(513AV) TUNING INGAP BAND EDGE POSITION VIA THIN STABILIZATION COATING ...... 728 Xin Shen, Shu Hu, Tianshuo Zhao, Xiaomei Liu

(513AX) BOOSTING PHOTOCATALYTIC OXYGEN EVOLUTION KINETICS BY MN-N-C MOTIFS WITH TUNABLE SPIN STATE FOR SOLAR WATER OVERALL SPLITTING ...... 729 Shangcong Sun, Lun Pan, Xiangwen Zhang, Ji-Jun Zou

(513AY) DECONVOLUTING ELECTROCATALYTIC OXIDATION PATHWAYS OF FURFURAL USING THEORY AND EXPERIMENTS ...... 731 Naveen Agrawal, Li Gong, Alex Roman, Joseph Hasse, Adam Holewinski, James Medlin, Michael Janik (513BA) NOBLE-METAL FREE OXYGEN REDUCTION ELECTROCATALYSTS BASED ON GRAPHITIC CARBON NITRIDE ...... 732 Jiayi Xu, Bin Liu

(513BD) AB INITIO STUDY OF VACANCY FORMATION IN LA1-XSRXMNO3 (LSM) AND ITS EFFECT ON THERMODYNAMIC STABILITY AND INTRINSIC ACTIVITY AS BI- FUNCTIONAL OER/ORR CATALYST ...... 733 William Hale, Pabitra Choudhury

(513BF) PROBING THE ENERGETICS OF MODEL PHOTOCATALYST/CO- CATALYST/WATER JUNCTION INTERFACES ...... 734 Rito Yanagi, Tianshuo Zhao, Yichen Jia, Zhenhua Pan, Frederick Walker, Shu Hu

(513BH) OXYGEN-REDOX IN PEROVSKITE OXIDE CATALYSTS FOR OXYGEN EVOLUTION REACTION ...... 735 Zhenxing Feng, Maoyu Wang

(513BI) EARTH ABUNDANT TRANSITION METAL PHOSPHIDE CATALYSTS FOR HIGHLY EFFICIENT OXYGEN EVOLUTION REACTION IN ELECTROCHEMICAL DEVICES ...... 736 Alireza Kondori, Mohammadreza Esmaeilirad, Mohammad Asadi

(513BK) HYDROTHERMAL SYNTHESIS OF NICO/S-DOPED C3N4 AS AN EFFECTIVE BIFUNCTIONAL CATALYST FOR ORR AND MOR IN ALKALINE MEDIUM ...... 737 Anchu Ashok, Anand Kumar

(513BM) NONOXIDATIVE METHANE CONVERSION WITH C5-HYDROCARBONS OF DIFFERENT CLASSES ...... 738 Olga Kazakova, Alexander Belyi

(513BN) A NEW ROUTE FOR ENHANCED PRODUCTION OF HUMIC ACIDS FROM HEAVY RESIDUAL FEEDSTOCKS ...... 739 Abdallah Manasrah

(513BO) PLASMA-ASSISTED NON-OXIDATIVE METHANE COUPLING TO OLEFINS ...... 740 Evangelos Delikonstantis, G. D. Stefanidis

(513BP) RESEARCH ON CATALYSTS FOR THE HYDROCYANATION OF 1,3-BUTADIENE TO ADIPONITRILE ...... 741 Kaikai Liu

(513BR) EXCEEDING THE VOLCANO PLOT MAXIMUM ON ALLOY SURFACES BY BREAKING SCALING RELATIONS ...... 742 Chukwudi F. Nwaokorie, Gbolade O. Kayode, Matthew M. Montemore

(513BV) TUNING ELECTRONIC PROPERTIES OF ACTIVE SITES FOR ALKENE EPOXIDATIONS WITH H2O2 ...... 743 E. Zeynep Ayla, Arzam Harris, Daniel T. Bregante, David Flaherty

(513BW) COMPARISON OF AUTOTHERMAL AND COOLED TUBULAR REACTOR DESIGNS FOR ODH OF ETHANE OVER MOVTENBO MIXED METAL OXIDE CATALYST ...... 744 Jiakang Chen, Praveen Bollini, Vemuri Balakotaiah

(513BX) KINETIC STUDY OF ETHANE OXIDATIVE DEHYDROGENATION (ODH) OVER BULK NIO-BASED CATALYSTS ...... 745 Xiaohui Zhao, Mariano D. Susman, Jeffrey D. Rimer, Praveen Bollini (513BY) A COMPUTATIONAL APPROACH TO SYSTEMATIC LIGAND DESIGN FOR C-H BOND ACTIVATION ...... 746 Emily Claveau, Benjamin Jackson, Evangelos Miliordos

(513BZ) STUDY ON PRESSURIZED STEAM REFORMING REACTIONS OF COKES OVEN GAS IN STEEL INDUSTRY ...... 747 Hyungjun Cheon, Gwangwoo Han, Joongmyeon Bae

(513CC) IMPROVING ALKANE DEHYDROGENATION ACTIVITY ON ?-AL2O3 THROUGH DOPING ...... 748 Mona Abdelgaid, Giannis Mpourmpakis

(513CE) THE EVOLUTION OF PROPYLENE DERIVED CARBON SPECIES ON THE SURFACE AND IN THE BULK OF PALLADIUM AND PALLADIUM SILVER (PD77/AG23) ...... 749 Justin Easa, Casey O'Brien

(513CF) A NOVEL CATALYTIC COATING FOR REDUCED COKING FORMATION IN ETHYLENE THERMAL CRACKING ...... 750 Jinglei Liu

(513CG) VOX/CAO-?AL2O3 FOR OXIDATIVE DEHYDROGENATION OF PROPANE TO PROPYLENE ...... 751 Mohammad M. Hossain

(513CH) KINETICS AND MODELING OF SUPERCRITICAL PYROLYSIS OF ENDOTHERMIC HYDROCARBON FUELS IN REGENERATIVE COOLING CHANNELS ...... 752 Zaizheng Li, Guozhu Liu, Xiangwen Zhang

(513CI) NOVEL DESIGN OF CO/SIO2@AL2O3 CATALYSTS FOR PROPANE DEHYDROGENATION ...... 753 Nikita Dewangan, Hidajat Kus, Sibudjing Kawi

(513CL) SULFUR PROMOTED NICKEL CATALYSTS FOR THE SELECTIVE HYDROGENATION OF HYDROCARBON RESIN ...... 754 Bongsik Jeon, Woojin Park, Yong Hee Lee, Eui-Geun Jung

(513CM) FACILE FABRICATION OF HIERARCHICALLY POROUS MOF-METAL NANOPARTICLE TANDEM CATALYSTS FOR THE SYNTHESIS OF BIOACTIVE QUINOLINE N-OXIDES ...... 755 Jingwen Chen, Long Qi, Zongbi Bao, Qiwei Yang, Ren Qilong, Zhiguo Zhang, Wenyu Huang

(513CN) IONIC LIQUIDS AS SOLVENTS FOR NUCLEOPHILIC AROMATIC SUBSTITUTION REACTIONS ...... 757 Edward Anderson, Christy Wheeler West, Kevin N. West, James H. Davis Jr.

(513CP) A TRANSIENT KINETIC ANALYSIS OF THE EVOLUTION OF CERIUM OXIDE TOWARDS EFFECTING NON-OXIDATIVE ALKANOL DEHYDROGENATION ...... 758 Sadia Afrin, Praveen Bollini

(513CQ) CHEMOENZYMATIC SYNTHESIS OF HEPARIN AND HEPARAN SULFATE ...... 759 Xing Zhang

(513CS) UNDERSTANDING THE INDUCTION TIME ASSOCIATED WITH THE PHOTOREDUCTION OF RESAZURIN ...... 760 Keeniya-Gamalage-Gehan De-Silva, Mahinda Ranasinghe, Sanchari Chowdhury (513CT) SOLVENTLESS CATALYTIC ETHERIFICATION OF GLYCEROL OVER ?- ALUMINA SUPPORTED CA/CE MIXED OXIDES ...... 761 Cheng-Yen Lin, Zhen-Zhe Huang, Bing-Hung Chen

(513CU) REACTION NETWORKS, MOTIFS FOR OSCILLATORY DYNAMICS, AND PARAMETER ESTIMATION IN COMPLEX BIOCHEMICAL MECHANISMS ...... 762 Frantisek Muzika, Lenka Schreiberova, Jan Cerveny, Igor Schreiber

(513CV) PROSPECTS FOR ENGINEERING HIGH-RATE MICROBIAL ELECTROSYNTHESIS DRIVEN BY DIRECT ELECTRON UPTAKE ...... 763 Anthony Abel, Jacob M. Hilzinger, Adam P. Arkin, Douglas S. Clark

(513CW) THEORETICAL AND EXPERIMENTAL INVESTIGATION OF LOW-CARBON KETENES PRODUCTION ...... 764 Yan Liu, Siyi Jiang, Youwei Cheng, Lijun Wang, Xi Li

(513CX) ON THE ORIGIN OF MAGNESIUM-ENCHANCED SYNTHESIS OF N,N- DIISOPROPYLETHYLAMINE AS CATALYZED BY ZNCL2: A COMBINATION OF THEORETICAL AND EXPERIMENTAL STUDY ...... 765 Zeng Hong, Xinzhi Chen Sr., Chao Qian Sr., Shaodong Zhou, Jiancheng Ruan Sr.

(513CY) OXIDATIVE LACTONIZATION OF DIETHYLENE GLYCOL TO HIGH-VALUE- ADDED PRODUCT 1,4-DIOXAN-2-ONE PROMOTED BY A HIGHLY EFFICACIOUS AND SELECTIVE CATALYST ZNO-ZNCR2O4 ...... 766 Cai Menglu

(513DA) NICO2O4 NANOPARTICLES: AN EFFICIENT AND MAGNETIC CATALYST FOR KNOEVENAGEL CONDENSATION ...... 774 Yangyang Fang

(513DC) HYBRIDIZING THERMAL AND ELECTRO-CATALYSIS FOR SPONTANEOUS, SELECTIVE FORMALDEHYDE SYNTHESIS AT ROOM TEMPERATURE ...... 785 Libo Yao, Zhenmeng Peng

(513DE) ENHANCED ACTIVITY FOR CO AND C3H6 OXIDATION BY INTRODUCING PD AND AG ON CEO2 ...... 786 Yaeun Seo, Min Woo Lee, Eun Jun Lee, Kwan-Young Lee

(513DF) AG/LA-CEO2 FOR LOW TEMPERATURE PM OXIDATION ...... 787 Jaesung Lee, Kwan-Young Lee

(513DH) REMOVAL OF TASTE AND ODOR COMPOUNDS FROM FISH WATER BY CATALYTIC OXIDIZATION WITH INNOVATIVE CATALYST UNDER VISIBLE LIGHT ...... 788 Tunan Peng, Norma Alcantar, Daniela M. L. Stebbins

(513DJ) E?ECTIVENESS FACTOR IN CATALYTIC PARTICULATE FILTERS ...... 789 Jan Nemec, Marie Placha, Rudolf Pecinka, Petr Koci

(513DK) RAPID SYNTHESIS OF NON-METAL DOPED TIO2 NANOTUBE ARRAYS FOR WASTEWATER TREATMENT ...... 790 Christian L. Coonrod, Michael S. Wong

(513DL) AQUEOUS PHASE HYDRODECHLORINATION OF TCE WITH PD SUPPORTED SWELLABLE ORGANICALLY MODIFIED SILICA(SOMS): EFFECT OF ETHANOL ON REACTION KINETICS ...... 791 Anagha Hunoor, Anagha Hunoor, Gokhan Celik, Jeffrey T. Miller, Paul Edmiston, Umit S. Ozkan (513DM) SWITCHING H2O2 ACTIVATION PATHWAY UPON K+ INTERCALATION INTO FEOCL TOWARD OXIDATIVE COUPLING OF ORGANIC CONTAMINANT ...... 792 Jinling Wang, Yuzhen Wen, Honglai Liu, Xuejing Yang

(513DN) PREPARATION OF NI-CU-O-BDD ELECTRODE FOR DIRECT ELECTROCHEMICAL OXIDATION OF AMMONIA IN AQUEOUS SOLUTION TO N2 ...... 793 Jingjin Song, Bin Yang, Lecheng Lei

(513DQ) OPTIMUM EQUIVALENCE RATIO FOR THE MINIMUM NO AND NH3 EMISSIONS OF CH4-NH3-AIR FLAMES IN SWIRLING FLOWS ...... 794 Akihiro Hayakawa, Hirofumi Yamashita, Ekenechukwu Chijioke Okafor, Taku Kudo, Masahiro Uchida, Shintaro Ito, Hideaki Kobayashi

(513DR) THE INFLUENCE OF AMMONIA-BLENDING ON FLAME PROPERTIES AND SOOT FORMATION IN CO-FLOW METHANE FLAMES ...... 795 Matthew J. Montgomery, Hyunguk Kwon, Yuan Xuan, Charles S. McEnally, Lisa D. Pfefferle

(513DS) PRESSURE DROP AND CONVERSION IN CATALYTIC PARTICULATE FILTERS DEPENDING ON THE WASHCOAT DISTRIBUTION ...... 796 Rudolf Pecinka, Miroslav Blazek, Petr Koci

(513DT) MANIPULATING SPIN POLARIZATION OF TITANIUM DIOXIDE FOR EFFICIENT PHOTOCATALYTIC HYDROGEN PRODUCTION AND POLLUTANT DEGRADATION ...... 797 Minhua Ai, Lun Pan, Chenyu Huang, Ji-Jun Zou

(513DV) STABILIZATION OF CATALYTIC SURFACES USING BIMETALLIC CORE- SHELL STRUCTURES WITH DIFFERENT SURFACE FREE ENERGIES (SFE) ...... 799 Weijian Diao, Andrew Wong, John Meynard M. Tengco, John R. Regalbuto, John Monnier

(513DX) INSIGHTS FROM ULTRAFAST OPTICAL PUMP - X-RAY PROBE STUDIES OF ADSORBATE EXCITATION ...... 800 Elias Diesen, Johannes Voss, Alan C. Luntz, Hsin-Yi Wang, Simon Schreck, Hirohito Ogasawara, Anders Nilsson, Frank Abild-Pedersen

(513DY) NANOPARTICLES ON DEMAND: A SELF-OPTIMIZED FLOW SYSTEM FOR NANOPARTICLES SYNTHESIS ...... 801 Bruno Pinho, Laura Torrente-Murciano

(513DZ) A GREEN PROCESS FOR FACILE ONE-POT SYNTHESIS OF NICKEL FERRITE ANCHORED ON REDUCED GRAPHENE OXIDE FOR WATER TREATMENT ...... 802 Osamu Sawai, Xiaoyun Zhou, Daigorou Hirai, Teppei Nunoura

(513EB) OXIDATIVE TREATMENT OF ACID ACTIVATED MONTMORILLONITE CLAY USED IN PRODUCTION OF POLYDIMETHYLSILOXANE ...... 803 Pranav Karanjkar, Kayla Williams, Eric Stangland, Matt Masters, Shuangbing Han, Victoria Walsh

(513EC) EFFECT OF HIGH ENERGY BALL MILLING ASSISTED BY ACIDS ON THE STRUCTURAL AND PHYSICOCHEMICAL PROPERTIES OF ILMENITE CONCENTRATES USED AS PHOTOCATALYST ...... 804 Tania Isabel Garcia-Manzano, Julio Andres Pedraza-Avella, Diana Marcela Cañas- Martinez, Jose Antonio Henao-Martínez

(513ED) RATIONAL CATALYST DESIGN THROUGH COMPUTATIONAL CATALYSIS ...... 805 G. T. Kasun Kalhara Gunasooriya (513EE) TUNING THE DESIGN OF AMINOSILICA MATERIALS FOR ENHANCING ACID- BASE COOPERATIVE INTERACTIONS FOR THE ALDOL REACTION AND CONDENSATION ...... 806 Jee-Yee Chen, Nitish Deshpande, Nicholas Brunelli

(513EF) AN ACTIVE LEARNING FRAMEWORK FOR ACCELERATING SADDLE POINT SEARCHES APPLIED TO PROPYLENE EPOXIDATION ...... 807 Saurabh Sivakumar, Zachary Ulissi, Muhammed Shuaibi, Matthew Adams

(513EG) ANALYZING THE SURFACE CHEMISTRY OF NI-FE HYDROXIDE ALLOY NANOPARTICLES AS CATALYSTS FOR THE OXYGEN EVOLUTION REACTION BY X- RAY PHOTOELECTRON SPECTROSCOPY ANALYSIS ...... 808 Lauren B. Shepard, Prashant Acharya, Mojtaba Abolhassani, Lauren F. Greenlee

(513EH) INSIGHTS INTO KOAC-PROMOTED PDAU/SIO2-CATALYZED VINYL ACETATE SYNTHESIS USING IN SITU XRD AND DRIFTS ...... 809 Hunter P. Jacobs, Welman C. Elias, Kimberly N. Heck, Justin J. Dodson, Michael S. Wong

(513EI) MESOPOROUS CORE-SHELL NANOSTRUCTURES BRIDGING METAL AND BIOCATALYST FOR HIGHLY EFFICIENT CASCADE REACTIONS ...... 810 Shiqi Gao, Zihan Wang, Li Ma, Yunting Liu, Jing Gao, Yanjun Jiang

(513EJ) FUNCTIONALIZED CORE-SHELL STRUCTURED COVALENT ORGANIC FRAMEWORK FOR IMMOBILIZED LIPASE ...... 811 Hao Zhao, Guanhua Liu, Xucong Luo, Yanjun Jiang

(513EK) EFFICIENT MICROWAVE-ASSISTED ANNEALING OF REDUCED GRAPHENE OXIDES IN AN UP-FLOW REACTOR ...... 812 Konosuke Minakami, Isao Ogino, Shinichiroh Iwamura, Hironobu Ono, Shin R. Mukai

(513EL) INTENSIFIED FLOW REACTOR FOR CONTINUOUS SYNTHESIS OF HIGH SURFACE AREA TITANIA MICROPARTICLES ...... 820 Zachary S. Campbell, Daniel Jackson, Jacob Lustik, Amur K. Al-Rashdi, Jeffrey A. Bennett, Fanxing Li, Milad Abolhasani

(513EM) HIGH CRUSH STRENGTH MULTI METAL OXIDE EXTRUDATES ...... 821 Alfred Hagemeyer, Valery Sokolovskii, Hans-Joerg Woelk

(513EN) CHARACTERIZATION OF M2+ ACTIVE SITES IN MIL-100 METAL-ORGANIC FRAMEWORK CATALYSTS FOR LIGHT ALKANE OXIDATION ...... 824 Jacklyn N. Hall, Praveen Bollini

(513ER) ACIDITY MEASUREMENT OF HALOALKANE ACIDS AND THEIR EFFECTS ON CATALYTIC ACTIVITY ...... 825 Rajkumar Kore, Aaron M. Scurto, Mark B. Shiflett

(513ES) INSIGHTS INTO THE ELECTRONIC STRUCTURE OF CATALYTICALLY- RELEVANT PLATINUM COMPOUNDS USING X-RAY EMISSION SPECTROSCOPY ...... 826 Louise M. Debefve, Christopher J. Pollock

(513ET) CONTINUOUS SYNTHESIS OF PD-CARBON CATALYSTS USING A SPINNING DISK REACTOR: A PLATFORM FOR CONTINUOUS CATALYST PRODUCTION ...... 827 Michael Burkholder, Nicholas P. Hattrup, Alex Davis, Sarah Smith, Thomas D. Roper, Frank Gupton (513EU) IMPACT OF STRUCTURAL CHANGES FROM METAL DEPOSITION METHOD ON THE CATALYTIC PERFORMANCE OF PT/CERIA ZIRCONIA-BASED CATALYSTS ...... 828 Yetunde O. Sokefun, Kaung Su Khin Zaw, Matthew M. Yung, Babu Joseph, John Kuhn

(513EV) TUNING SURFACE CHARACTERISTICS OF GRAPHENE AEROGEL TO CONTROL CATALYTIC PROPERTIES OF ATOMICALLY DISPERSED IRIDIUM COMPLEXES ...... 829 Kaan Yalcin, F. Eylul Sarac Oztuna, Ugur Unal, Alper Uzun

(513EW) SOLVOTHERMAL SYNTHESIS OF DEFECT-RICH MIXED 1T-2H MOS2 NANOFLOWERS FOR ENHANCED HYDRODESULFURIZATION ...... 830 Guozhu Li, Mengya Guo, Hongwei Cao, Zhe Bai, Yueting Li, Zhourong Xiao, Li Wang, Xiangwen Zhang

(513EX) RATIONAL BIMETALLIC CATALYST SYNTHESIS AND ITS APPLICATION FOR RENEWABLE CHEMICAL PRODUCTION ...... 831 Weijian Diao, John Monnier

(513EY) OPTICAL TRAPPING OF AEROSOL SOL-GEL CATALYSTS WITH IN-SITU RAMAN ANALYSIS ...... 832 Gareth Davies, Justin Driver, Andrew Ward, James McGregor

(513EZ) SWITCHABLE SURFACTANTS FOR THE PREPARATION OF MONODISPERSE, SUPPORTED NANOPARTICLE CATALYSTS AND THE EFFECTS OF CALCINATION ...... 833 Kristin Bryant, Steven R. Saunders, Christy Wheeler West, Gasim Ibrahim

(513FA) BAYESIAN UNCERTAINTY QUANTIFICATION FOR TAFEL SLOPE ESTIMATION ...... 834 Aditya M. Limaye, Adam P. Willard, Karthish Manthiram

(513FB) LONG-TERM SIMULATION OF GAS-LIQUID REACTOR USING CFD-PBM INTEGRATED COMPARTMENTAL MODEL ...... 835 Kyoungmin Lee, Minjun Kim, Jong Min Lee

(513FD) HIGH-THROUGHPUT DETERMINATION OF ACTIVE SITE NUCLEARITY DISTRIBUTION ACROSS BINARY INTERMETALLICS FOR ETHYLENE HYDROGENATION ...... 836 Unnatti Sharma, Angela Nguyen, Haoran He, Michael Janik, Robert Rioux, Zi-Kui Liu, Zachary Ulissi

(513FF) EXPERIMENTAL DATA VARIABILITY IN HETEROGENEOUS CATALYTIC REACTIONS ...... 837 Xue Zong, Dionisios G. Vlachos

(513FH) MECHANISM INFERENCE FROM INFORMATION-RICH TIME-VARYING SPECTROKINETIC DATA: A CONCEPTUAL FRAMEWORK ...... 838 Huijie Tian, Srinivas Rangarajan

(513FI) MODELING TRANSPORT THROUGH POROUS CARBON CATALYSTS IN FUEL CELLS ...... 839 Anamika Chowdhury, Clayton J. Radke, Adam Z. Weber

(513FJ) THE RELATIONSHIP BETWEEN BULK CRYSTAL STRUCTURE AND SURFACE REACTIVITY FOR MACHINE LEARNED IRIDIUM-OXIDE POLYMORPHS ...... 840 Raul A. Flores, Kirsten Winther, Jens Nørskov, Michal Bajdich (513FK) UNBALANCED CHARGE ON NICOP/TIO2 SENSITIZED SYSTEM FOR RAPID H2 GENERATION FROM HYDROLYSIS OF AMMONIA BORANE ...... 841 Yutong Wang

(513FL) THERMAL & MICROWAVE-ASSISTED SYNTHESIS OF AMMONIA WITH A CHEMICAL LOOPING APPROACH...... 842 Sean Brown, Jianli Hu

(513FN) METHODS FOR THE ANALYSIS AND PROMOTION OF ELECTROCATALYTIC N2 REDUCTION ...... 843 Adam Nielander, Sarah Blair, Thomas F. Jaramillo

(513FO) A KINETIC STUDY OF PLASMA-ASSISTED AMMONIA SYNTHESIS WITH RU/?- AL2O3 ...... 844 Zhe Chen, Bruce E. Koel, Sankaran Sundaresan

(513FQ) HIGH TEMPERATURE ELECTROCHEMICAL NITROGEN REDUCTION ON SOLID OXIDE SUPPORTED CATALYSTS ...... 845 Colin Lehman, Aleksandra Vojvodic

(513FR) DEVELOPMENT OF A NITROGEN-SELECTIVE ELECTRODE CATALYST FOR ELECTROCHEMICAL AMMONIA SYNTHESIS FROM WATER AND NITROGEN AT LOW TEMPERATURE AND ATMOSPHERIC PRESSURE ...... 846 Jihye Kim, Kanghee Cho, Kanghee Cho, Sun Hyung Kim, Youn-Sang Bae, Hyung Chul Yoon

(513FS) ELECTROCHEMICAL SYNTHESIS OF UREA BY CO-REDUCTION OF NITRATES AND CO2 ON CU, ZN AND TI GAS DIFFUSION ELECTRODES (GDE) ...... 847 Nishithan C. Kani, Meenesh R. Singh

(513FU) HIGH-PERFORMANCE ARTIFICIAL NITROGEN FIXATION AT AMBIENT CONDITIONS USING A BORON AND NITROGEN CO-DOPED POROUS CARBON NANOFIBERS ELECTROCATALYST ...... 848 Yan Kong, Lecheng Lei, Yang Hou

(513FV) DEVELOPMENT OF DIRECT SPRAY COMBUSTION TECHNOLOGY OF LIQUID AMMONIA FOR GAS TURBINE COMBUSTOR ...... 849 Masahiro Uchida, Shintaro Ito, Toshiyuki Suda

(706A) IRON OXIDE SUPPORTED ON SILICALITE-1 AS A MULTIFUNCTIONAL MATERIAL FOR BIOMASS CHEMICAL LOOPING GASIFICATION AND SYNGAS UPGRADING ...... 850 Xin Li, Lijun Wang, Bo Zhang, Afsaneh Khajeh, Abloghasem Shahbazi

(706B) EVALUATION OF THE IRON-BASED MATERIAL WITH AL2O3/ZRO2 ADDITION AS OXYGEN CARRIER APPLIED IN CHEMICAL LOOPING PROCESS ...... 851 Chingti Kao, Juiyen Cheng, Chenghsien Shen, Houpeng Wan

(706C) FEASIBILITY ANALYSIS OF CHEMICAL LOOPING AMMONIA SYNTHESIS FROM STRANDED NATURAL GAS...... 862 Laron Burrows, George M. Bollas

(706D) OXYGEN VACANCY HEALING FOR DESORPTION OF STORED AMMONIA FROM A METAL/ZEOLITE NANOCOMPOSITE ...... 864 James M. Crawford, Ryther Anderson, Diego Gomez Gualdron, Moises A. Carreon (706E) A MOLTEN CARBONATE SHELL MODIFIED PEROVSKITE REDOX CATALYST FOR ANAEROBIC OXIDATIVE DEHYDROGENATION OF LIGHT ALKANES ...... 865 Yunfei Gao, Xijun Wang, Junchen Liu, Fanxing Li

(706G) SOLAR DRIVEN IRON OXIDE BASED THERMOCHEMICAL METHANE REFORMING AND WATER SPLITTING FOR H2 AND SYNGAS PRODUCTION ...... 867 Rahul Bhosale, Suliman Rashid

(706H) KINETIC STUDIES ON CHEMICAL LOOPING – OXIDATIVE DEHYDROGENATION OF ETHANE USING SURFACE MODIFIED MIXED OXIDES ...... 868 Yuan Tian, Ryan B. Dudek, Leo Brody, Luke Neal, Phillip R. Westmoreland, Fanxing Li

(747A) STATE-OF-THE-ART IN PROCESS ENTHALPY AND FREE ENERGY CALCULATIONS ...... 869 Aayush R. Singh, Michael Molnar, Soham Dutta, Brenton Drake, Robert Bellair, Michael Berger, David Vickery, Sumnesh Gupta

(747B) CALCULATION OF HEAT OF REACTION AND CHEMICAL EQUILIBRIUM IN CHEMICAL PROCESS SIMULATIONS AND NEED FOR PHYSICAL PROPERTIES ...... 870 Shu Wang, Selim Anavi

(747D) COMPUTATIONAL CONSIDERATIONS IN CATALYSIS: FROM REGIOSELECTIVITY TO METAL-LIGAND DISSOCIATION ...... 871 Angela Wilson

(747E) THE USE OF MODERN AB INITIO METHODS FOR EVALUATION OF FORMATION ENTHALPIES OF HETEROATOMIC ORGANIC COMPOUNDS ...... 872 Eugene Paulechka, Andrei Kazakov

(747F) THERMODYNAMIC STUDIES OF ENZYME-CATALYZED REACTIONS ...... 873 Robert Goldberg, J Richard Elliott

Author Index