81 Computational Catalysis I

Monday, October 29, 2012: 12:30 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.

Sponsor:
Catalysis and Reaction Engineering Division
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)

Chair:
Ashish B. Mhadeshwar
Email: ashish.mhadeshwar@gmail.com

Co-Chair:
Suljo Linic
Email: linic@umich.edu


12:30 PM
(81a) Theoretical Investigation of the H2 Oxidation On the Sr2Fe1.5Mo0.5O6-d (001) Perovskite Structure Under Anodic Solid Oxide Fuel Cell Conditions
Suwit Suthirakun, Salai C. Ammal and Andreas Heyden

12:50 PM
(81b) DFT Studies On Adsorption, Diffusion, and Clustering of Cu and Au On the Non-Polar ZnO(10-10) Surface
Xiaowa Nie and Aravind Asthagiri

1:10 PM
(81c) Mechanistic Analysis of the Selective Hydrogenation of Acetylene and Crotonaldehyde Over NiZn
Jacob Held, Subhra Jana, Charles Spanjers, Michael Janik and Robert M. Rioux

1:30 PM
(81d) Computational Modeling of Reconstruction Templated Adsorption On the Magnetite(001) Surface
Thomas A. Manz, Gareth Parkinson, David S. Sholl and Ulrike Diebold

1:50 PM
(81e) Poisoning Mechanisms of MgO-Supported Au Clusters in CO Oxidation
Giannis Mpourmpakis, Michail Stamatakis, Nima Nikbin, Matthew A. Christiansen and Dionisios G. Vlachos

2:10 PM
(81f) Quantum Dynamical Modeling of CO2 Reduction Using Heterogenous Photocatalysis
Chris Singer and Cynthia S. Lo

2:30 PM
(81g) Mechanistic Study of CO Oxidation On Supported Gold Nanoparticles: How Nanoparticle Restructuring Impacts Reaction Energetics
David A. Bruce and Ming He
See more of this Group/Topical: Catalysis and Reaction Engineering Division
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