Session: Computational Catalysis II (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:

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

Co-Chair:

Michael Janik
Assistant Professor of Chemical Engineering
Pennsylvania State University-University Park
Department of Chemical Engineering
104 Fenske Laboratory
University Park, PA 16802
Phone Number: 814-863-9366
Email: janik@psu.edu

Papers:

268a

NO Reduction by H₂ On Platinum Catalysts
Carrie A. Farberow, University of Wisconsin - Madison; Masayuki Yoshimura, University of California at Berkeley; Enrique Iglesia, University of California at Berkeley; Manos Mavrikakis, University of Wisconsin - Madison

268b

First Principles Simulation of Intermediate Steps in Nitrate Reduction On Metal Catalysts
Dorrell C. McCalman, University of Notre Dame; William F. Schneider, University of Notre Dame

268c

On the Reaction Mechanism of Methanol Synthesis and the Water Gas Shift Reaction On Cu
Lars C. Grabow, University of Wisconsin - Madison; Manos Mavrikakis, University of Wisconsin - Madison

268d

Exceptions to the d-Band Model of Chemisorption On Metal Surfaces: The Dominant Role of Repulsion Between Adsorbate States and Metal d-States
Hongliang Xin, The University of Michigan; Suljo Linic, The University of Michigan

268e

Simple Adsorbate Diffusion Barriers On Transition-Metal Stepped Surfaces and Nanoparticles
Guowen Peng, University of Wisconsin-Madison; Manos Mavrikakis, University of Wisconsin-Madison

268f

The Influence of the Metal and Coadsorbates On the Activation of C-H and O-H Bonds Over Transition Metal Surfaces
David Hibbitts, University of Virginia; Matthew Neurock, University of Virginia

268g

Energetics and Statistics of O2 Dissociation Over Pt(111) Surface at Finite Coverages
Chao Wu, University of Notre Dame; David Schmidt, University of Notre Dame; Christopher M. Wolverton, Northwestern University; William F. Schneider, University of Notre Dame

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

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