134 Computational Catalysis II

Monday, October 29, 2012: 3:15 PM
318 (Convention Center )
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
Email: xuy2@ornl.gov

Co-Chair:
N. A. Deskins
Email: nadeskins@wpi.edu


3:15 PM
(134a) Structure Sensitivity of Dimethyl Ether Electro-Oxidation
Jeffrey A. Herron, Luke Roling, Winny Budiman, Peter Ferrin and Manos Mavrikakis

3:35 PM
(134b) Investigation of Ammonia Oxidation On the Platinum Surface for Hydrogen Generation
Damilola A. Daramola and Gerardine G. Botte

3:55 PM
(134c) Multiscale Modeling of the H2 Oxidation Reaction At the Ni/YSZ Interface in the Presence and Absence of Sulfur
Salai C. Ammal and Andreas Heyden

4:15 PM
(134d) Effects of Crystal Structure, Oxidation State, Vacancy Concentration and Composition On Perovskite Reactivity
John R. Kitchin

4:35 PM
(134e) DFT Predictions On the Kinetics and Bond Selectivity of Propane Activation On Palladium Oxide(101) Surface
Abbin Antony, Aravind Asthagiri and Jason F. Weaver

4:55 PM
(134f) Modeling the Aldose- Ketose Isomerization by Lewis Acids in the Gas Phase and Aqueous Media. A Detailed Mechanistic Study
Samir H. Mushrif, Stavros Caratzoulas, Vinit Choudhary, Stanley I. Sandler, Douglas J. Doren and Dionisios G. Vlachos

5:15 PM
(134g) Direct Versus Hydrogen Assisted CO Dissociation On Metal Surfaces
Dominic Alfonso
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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