Session: Computational Catalysis II (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 for the production of energy, including the chemical, electrochemical, and photochemical conversion of different feedstocks into fuels, and fuel cell catalysis.

Sponsor:

Catalysis and Reaction Engineering Division

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

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
Email: xuy2@ornl.gov

Co-Chair:

N. A. Deskins
Assistant Professor
Worcester Polytechnic Institute
Department of Chemical Engineering
100 Institute Road
Worcester, MA 01609
Email: nadeskins@wpi.edu

Papers:

134a

Structure Sensitivity of Dimethyl Ether Electro-Oxidation
Jeffrey A. Herron, University of Wisconsin - Madison; Luke Roling, University of Wisconsin - Madison; Winny Budiman, University of Wisconsin - Madison; Peter Ferrin, University of Wisconsin - Madison; Manos Mavrikakis, University of Wisconsin - Madison

134b

Investigation of Ammonia Oxidation On the Platinum Surface for Hydrogen Generation
Damilola A. Daramola, Ohio University; Gerardine G. Botte, Ohio University

134c

Multiscale Modeling of the H2 Oxidation Reaction At the Ni/YSZ Interface in the Presence and Absence of Sulfur
Salai C. Ammal, University of South Carolina; Andreas Heyden, University of South Carolina

134d

Effects of Crystal Structure, Oxidation State, Vacancy Concentration and Composition On Perovskite Reactivity
John R. Kitchin, Carnegie Mellon University

134e

DFT Predictions On the Kinetics and Bond Selectivity of Propane Activation On Palladium Oxide(101) Surface
Abbin Antony, University of Florida; Aravind Asthagiri, Ohio State University; Jason F. Weaver, University of Florida

134f

Modeling the Aldose- Ketose Isomerization by Lewis Acids in the Gas Phase and Aqueous Media. A Detailed Mechanistic Study
Samir H. Mushrif, University of Delaware; Stavros Caratzoulas, University of Delaware; Vinit Choudhary, University of Delaware; Stanley I. Sandler, University of Delaware; Douglas J. Doren, University of Delaware; Dionisios G. Vlachos, University of Delaware

134g

Direct Versus Hydrogen Assisted CO Dissociation On Metal Surfaces
Dominic Alfonso, U.S. Department of Energy

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

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