Session: Computational Catalysis IV (2012 Annual Meeting)

Description:

This session focuses on the use of computational methods such as quantum chemistry, monte carlo methods, molecular dynamics and microkinetic modeling in catalysis applications.

Sponsor:

Catalysis and Reaction Engineering Division

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

Cynthia Lo
Washington University in St. Louis
Department of Energy, Environmental and Chemical Engineering
St. Louis, MO 63112
Fax Number: 314-935-7211
Email: clo@wustl.edu

Co-Chair:

Andreas Heyden
University of South Carolina
Department of Chemical Engineering
301 S. Main Street
Columbia, SC 29208
Phone Number: 803-777-5025
Fax Number: 803-777-8265
Email: heyden@engr.sc.edu

Papers:

330a

A Systematic Ab Initio Strategy for Predicting Structure-Activity Relationships of Catalysts On Amorphous Supports
Bryan Goldsmith, University of California; Baron Peters, University of California Santa Barbara

330b

Initial Pathways to O Vacancy Formation On Pdo(101)
Li Pan, OSU; Aravind Asthagiri, The Ohio State University

330c

Newly Proposed Catalytic Route for the Production of Propylene Epoxide
Thomas A. Manz, Georgia Institute of Technology

330d

A DFT+U Investigation of Propene Oxidation Over Bismuth Molybdate
Andrew (Bean) Getsoian, University of California - Berkeley; Vladimir Shapovalov, University of California - Berkeley; Alexis T. Bell, University of California, Berkeley

330e

Developing Relationships for the Lewis-Catalyzed Alcohol Dehydration On Alumina
Giannis Mpourmpakis, University of Delaware; Dionisios G. Vlachos, University of Delaware; Raymond J. Gorte, University of Pennsylvania

330f

Theoretical Investigation of the Water-Gas Shift Reaction At the Three-Phase Boundary of Ceria (111) Supported Platinum Clusters
Sara Aranifard, University of South Carolina; Salai C. Ammal, University of South Carolina; Andreas Heyden, University of South Carolina

330g

A First-Principles Study On Carbon Dioxide Reforming of Methane Over Supported Pt Catalysts
Zhuo Cheng, Washington University in St. Louis; Vesna Havran, Washington University in St. Louis; Nathan A. Fine, Washington University in St. Louis; Brent Sherman, Washington University in St. Louis; Cynthia S. Lo, Washington University in St. Louis

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

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