Catalysis and Reaction Engineering Division 2020 Held at the 2020 AIChE Annual Meeting Online 16 – 20 November 2020 Volume 1 of 2 ISBN: 978-1-7138-2313-1 Printed from e-media with permission by: Curran Associates, Inc. 57 Morehouse Lane Red Hook, NY 12571 Some format issues inherent in the e-media version may also appear in this print version. Copyright© (2020) by AIChE All rights reserved. Printed with permission by Curran Associates, Inc. (2021) For permission requests, please contact AIChE at the address below. AIChE 120 Wall Street, FL 23 New York, NY 10005-4020 Phone: (800) 242-4363 Fax: (203) 775-5177 www.aiche.org Additional copies of this publication are available from: Curran Associates, Inc. 57 Morehouse Lane Red Hook, NY 12571 USA Phone: 845-758-0400 Fax: 845-758-2633 Email: [email protected] Web: www.proceedings.com TABLE OF CONTENTS 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