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Frontiers in Interfacial and Nano Catalysis Frontiers in Interfacial and Nano Catalysis Meeting of the Catalysis and Chemical Transformations Program Chemical Sciences, Geosciences and Biosciences Division Office of Basic Energy Sciences U.S Department of Energy Wintergreen, VA May 23-26, 2007 Frontiers in Interfacial and Nano Catalysis Meeting of the Catalysis and Chemical Transformations Program Chemical Sciences, Geosciences and Biosciences Division Office of Basic Energy Sciences, U.S Department of Energy Wintergreen, VA — May 23-26, 2007 Cover figures (clockwise): 1. Nuzzo, R., et al.: HRTEM of oxygen-treated Au particles with various sizes and shapes 2. Liu, M.: Potential energy profiles for the interactions of O2 and LaSrMn electrolyte 3. Stair, P.: Oxidative dehydrogenation on VOx over nanostructured membranes This document was produced under contract number DE-AC05-06OR23100 between the U.S. Department of Energy and Oak Ridge Associated Universities. FOREWORD The 2007 Catalysis and Chemical Transformations Program Meeting is sponsored by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences (OBES), U.S. Department of Energy. It is being held on May 23-26, 2007, at the Wintergreen Resort, Wintergreen, VA. The main purpose of the meeting is to discuss the advances made by the program PIs over the past two years, to discuss the future directions for the program and catalysis, and to foster exchange of ideas and cooperation among participants. This year’s meeting will encompass projects in heterogeneous catalysis, surface science and electrochemistry, and some of the projects recently started in nanoscience, biocatalysis, hydrogen fuel initiative, and chemical imaging. Catalysis activities within OBES emphasize fundamental research aimed at understanding and controlling the chemical reactivity of fluid and condensed matter. The long- term goal of this research is to discover the fundamental principles and develop the techniques to predict structure-reactivity relations. Such knowledge, integrated with advances in synthesis, instrumentation, characterization, and theory, will help us to control chemical reactions along desired pathways. Ultimately, this new knowledge will result in chemical and materials processes to efficiently convert fossil and renewable resources, or to generate, convert and store energy, with minimum impact to our environment. Special thanks go to our invited speakers, who will relate to us recent advances in their fields, to the program investigators and their students, postdocs, and collaborators, for their dedication to the continuous success and visibility of the OBES Catalysis and Chemical Transformations Program, and to the session moderators, for their invaluable help. We also thank the Oak Ridge Institute of Science and Education staff, Ms. Sophia Kitts, Ms. Deborah Garland, Ms. Camella Mitchell, Ms. Deborah Grubb, and Ms. Angie Lester, for the logistical and web support and the compilation of this volume. John M. White,1 Charles T. Campbell,2 and Michael J. Chen3 1Institute for Interfacial Catalysis Pacific Northwest National Laboratory 2Department of Chemistry University of Washington 3Chemical Sciences, Geosciences and Biosciences Division Office of Basic Energy Sciences U.S. Department of Energy i 2007 Meeting of the DOE/BES Catalysis and Chemical Transformations Program May 23-26, 2007 – Wintergreen, Virginia Poster Presentations – Commonwealth Ballroom Oral Presentations – Skyline Meeting Agenda Wednesday, May 23, 2007 Wednesday, May 23, 2007 06:00 p.m. Dinner Evening Sessions – Chair: Steve Overbury 07:30 p.m. Keynote: Can Li - UV Raman Spectroscopic Studies on Catalytic Materials: Active Sites and Active Phases 08:30 p.m. Nick Camillone – Towards time- and space-resolved chemical imaging: ultrafast and chemically-specific STM 09:10 p.m. Poster Session Thursday, May 24, 2007 Thursday, May 24, 2007 Morning Sessions – Chair: Fabio Ribeiro 07:30 a.m. Breakfast 08:30 a.m. Keynote: Molecular Transformations, Catalysis and Modeling in Support of Catalyst Development in the Context of Conversion of Canadian Bitumen to Transportation Fuels 09:30 a.m. Lanny Schmidt - Renewable Hydrogen and Chemicals at Millisecond Contact Times 10:10 a.m. Break 10:40 a.m. Jim Dumesic - Catalytic Conversion of Carbohydrates to Liquid Fuels 11:20 a.m. Victor Lin - Multifunctional Mesoporous Silica Nanoparticles for Selective Catalysis and Conversion of Bio-based Feedstocks to Biodiesel and Valueadded Chemicals 12:00 p.m. Lunch Evening Sessions – Chair: Judith Yang 05:00 p.m. Poster Session (Continues) 06:00 p.m. Dinner iii 07:30 p.m. Abhaye Datye - Nanostructured Catalysts for Hydrogen Generation from Renewable Feedstocks 08:10 p.m. Perla Balbuena - Analysis of reactivity and stability against dissolution of bimetallic nanocatalysts 08:50 p.m. Jinguang Chen - Novel properties of monolayer bimetallic surfaces 09:30 p.m. Poster Session (Continues) Friday, May 25, 2007 Friday, May 25, 2007 Morning Sessions – Chair: Francisco Zaera 07:30 a.m. Breakfast 08:30 a.m. Keynote: Johannes Lercher - Catalytic conversion of alkanes by bifunctional catalysis 09:30 a.m. Susannah Scott - Explorations of amorphous oxide surfaces and their role in activating organometallic catalysts 10:10 a.m. Break 10:40 a.m. Annabella Selloni - Defects at TiO2 surfaces 11:20 a.m. Mike Henderson - Radical thinking about photocatalysis on TiO2 12:00 p.m. Lunch Evening Sessions – Chair: Talat Rahman 05:00 p.m. Poster Session (Continues) 06:00 p.m. Dinner 07:30 p.m. Matt Neurock – First Principles Insights in the Influence of Alloying on Metal Catalyzed Oxygenate Synthesis 08:10 p.m. Cynthia Friend - The Surface Chemistry of Oxidation Reactions on Au 08:50 p.m. Mike White - Characterization and reactivity of metal compound clusters prepared by size-selected deposition 09:30 p.m. Poster Session (Continues) Saturday, May 26, 2007 Saturday, May 26, 2007 Morning Sessions – Chair: Charles Campbell 07:30 a.m. Breakfast iv 08:30 a.m. Chuck Peden - Early Transition Metal Oxides as Catalysts: Crossing Scales from Clusters to Single Crystals to Functioning Materials 09:10 a.m. John Vohs - Structure-Activity Relationships for the Reaction of Thiols and Alkyl Sulfides on Metal Oxide Surfaces 09:50 a.m. Jonah Erlebacher - Mesoporous Metals with Monolayer-Thick Precious Metal Electrocatalyst Skins 10:30 a.m. Break 11:00 a.m. Discussion on Future Directions 12:00 p.m. Lunch 01:00 p.m. Adjourn v Table of Contents Foreword..................................................................................................... i Meeting Overview ...................................................................................... ii Agenda...................................................................................................... iii Table of Contents ...................................................................................... vi Wednesday Evening Sessions Keynote: Can Li - UV Raman Spectroscopic Studies on Catalytic Materials: Active Sites and Active Phases ....................................................................... 1 Nick Camillone – Ultrafast and Chemically Specific Microscopy for Atomic Scale Imaging of Nano-Photocatalysis ..................................................................... 2 Thursday Morning Sessions Keynote: Zbigniew Ring - Molecular Transformations, Catalysis and Modeling in the Context of Conversion of Canadian Bitumen to Transportation Fuels............... 5 Lanny Schmidt - Autothermal Reforming of Renewable Fuels.............................. 6 Jim Dumesic - Fundamental Studies of the Reforming of Oxygenated Compounds over Supported Metal Catalysts...................................................................... 9 Victor Lin - Selective and Efficient Catalysis in 3-D Controlled Environments ....... 12 Thursday Evening Sessions Abhaya Datye - Nanostructured Catalysts for Hydrogen Generation from Renewable Feedstocks ................................................................................ 21 Perla Balbuena - Theory-Guided Design of Nanoscale Multi-Metallic Catalysts for Fuel Cells ............................................................................................. 26 Jingguang Chen – Structure-Property Relationship in Metal Carbides and Bimetallic Alloys......................................................................................... 29 vi Friday Morning Sessions Keynote: Johannes Lercher - Catalytic conversion of alkanes by bifunctional catalysis ................................................................................................... 32 Susannah Scott - Hierarchical Design of Supported Organometallic Catalysts for Hydrocarbon Transformations ...................................................................... 33 Annabella Selloni - Towards a Molecular Scale Understanding of Photocatalysis on Metal Oxides: Surface Science Experiments and First Principles Theory ......... 36 Mike Henderson – Fundamental Studies of Photocatalysis on TiO2 ..................... 39 Friday Evening Sessions Matt Neurock – Investigating the Reaction Pathways for Vinyl Acetate Formation on Pd(111) and Gold-Palladium Alloys........................................................... 45 Cynthia Friend -- Exploiting Metastable Oxygen on Gold Surfaces for the Selective Functionalization of Olefins.......................................................................... 48 Mike White - Catalysis on the Nanoscale: Preparation, Characterization and Reactivity of Metal-Based Nanostructures .....................................................
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