Session: Computational Catalysis III (2010 Annual Meeting)

Description:

This session focuses on the use of computational methods in catalysis. The session is currently focused on the use of quantum mechanical and multi-scale methods in the investigations of structure-property relationships, mechanism determination and other similar topics in homogeneous and heterogeneous catalysis. Contributions on algorithms related to these efforts or that combine computational and experimental methods are welcome. Other relevant contributions will also be considered.

Sponsor:

Catalysis and Reaction Engineering Division

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21), Low Pressure (01G)

Chair:

Cynthia S. Lo
Washington University in St. Louis
Energy, Environmental and Chemical Engineering
One Brookings Drive, Box 1180
St. Louis, MO 63130
Phone Number: 314-935-8055
Email: clo@wustl.edu

Co-Chair:

Ye Xu
Research and Development Associate
Oak Ridge National Laboratory
Center for Nanophase Materials Sciences
P.O. Box 2008, MS-6493
Oak Ridge, TN 37831-6493
Phone Number: 865-574-9761
Email: xuy2@ornl.gov

Papers:

324a

DFT and Parameterized-Model Studies On the Reactivity of Heterogeneous Catalyst Surfaces: Alloying and Coverage Effects
Nilay Inoglu, Carnegie Mellon University; John R. Kitchin, Carnegie Mellon University

324b

Support Effects On the Catalytic Properties of Pt-Au Bimetallic Nanoparticles: A Multi-Scale Simulation Study
Brian H. Morrow, The University of Oklahoma; Daniel E. Resasco, The University of Oklahoma; Alberto Striolo, The University of Oklahoma

324c

Nucleation and Growth of Pd-Ag Bimetallic Catalyst On Anatase TiO2(101) Surface: A First-Principles DFT Study
You Han, Tianjin University; Ming Zhang, Tianjin University; Chenhong Xu, Tianjin University; Wei Li, Tianjin University; Jinli Zhang, Tianjin University

324d

Investigating the Dissolution of Platinum-Based Alloy Catalysts for Fuel Cells Using Kinetic Monte Carlo and Density Functional Theory Simulations
Rafael Callejas-Tovar, Texas A&M University; Perla B. Balbuena, Texas A&M University

324e

A Density Functional Theory Study of Hydride Transfer Over Zeolites Utilizing a Periodic Modeling Approach
Gregory M. Mullen, Pennsylvania State University; Michael J. Janik, Pennsylvania State University

324f

Theoretical Studies of Alkene Isomerization and Dimerization in Zeolites
Joseph S. Gomes, University of California Berkeley; Martin Head-Gordon, University of California Berkeley; Alexis T. Bell, University of California Berkeley

324g

A DFT Study of the Mechanism of Zeolite-Catalyzed Carbonylation of Dimethoxymethane – a Critical Step along the Path From Synthesis Gas to Mono-Ethylene Glycol
Vladimir Shapovalov, University of California; Alexis T. Bell, University of California

See more of this Group/Topical: Catalysis and Reaction Engineering Division

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