Session: Computational Catalysis I: Methodology (2009 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):

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

Chair:

John R. Kitchin
Professor
Carnegie Mellon University
Department of Chemical Engineering
5000 Forbes Ave
Pittsburgh, PA 15213
Phone Number: 412-268-7803
Email: jkitchin@andrew.cmu.edu

Co-Chair:

Randall J. Meyer

Papers:

18a

A First-Principles Approach for Predicting the Rate Coefficient for n-Alkane Cracking in Zeolites
Joseph A. Swisher, University of California, Berkeley; Niels Hansen, Hamburg University of Technology; Theo Maesen, Chevron Energy Technology Company; Frerich J. Keil, Hamburg University of Technology; Berend Smit, University of California, Berkeley; Alexis T. Bell, University of California, Berkeley

18b

Intrinsic and Apparent Kinetics for the Alkylation of Benzene Over H-ZSM-5 – A Multiscale Investigation From the Molecular Level to the Reactor
Niels Hansen, Hamburg University of Technology; Rajamani Krishna, University of Amsterdam; Jasper M. Van Baten, University of Amsterdam; Alexis T. Bell, University of California, Berkeley; Frerich J. Keil, Hamburg University of Technology

18c

A New Solid State Table for Predicting Coverage Dependent Adsorption Energies On Transition Metal Surfaces
John R. Kitchin, Carnegie Mellon University; Nilay Inoglu, Carnegie Mellon University; Spencer Miller, Carnegie Mellon University

18d

First-Principles Investigation of Alkali Promotion Mechanism in Oxidation Reactions Over Ag(111) Surfaces
Hongliang Xin, University of Michigan; Suljo Linic, University of Michigan

18e

Kinetic Monte Carlo Simulation of Surface Segregation in Platinum-Based Alloys Under O₂ Adsorption and Reaction
Rafael Callejas-Tovar, Texas A&M University; Perla B. Balbuena, Texas A&M University

18f

Periodic DFT Study of the Effect of Uniform Electric Field On Chemisorption of Molecules On Pt(111) Surface
Prashant Deshlahra, University of Notre Dame; Eduardo E. Wolf, University of Notre Dame; William F. Schneider, University of Notre Dame

18g

Statistics of Adsorption Sites During Oxygen Adsorption On Pt(111)
Chao Wu, University of Notre Dame; David Schmidt, University of Notre Dame; Jason Bray, University of Notre Dame; Rachel Getman, University of Notre Dame; William Schneider, University of Notre Dame

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

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