2011 Annual Meeting

Session: Computational Catalysis IV

Co-Chair

Cynthia S. Lo, Washington University in St. Louis

Presentations

08:30 AM

(211a) Ethanol Synthesis From Syn-Gas: How Surface Diffusion of Intermediates Impacts the Product Distributions Predicted for Bimetallic Catalysts
Ming He, James McAliley

08:50 AM

(211b) Development and Application of a ReaxFF Description for Formation of Hydrocarbons On Iron and Iron Carbide Fisher-Tropsch Catalysts
Chenyu Zou, Adri van Duin

09:10 AM

(211c) Investigation of Structure Sensitivity for the CO Oxidation Chemistry On Pt and Au
Michail Stamatakis

09:30 AM

(211d) Selective Methane-to-Methanol Oxidation On Bimetallic Transition Metal Surfaces
Kathryn Bjorkman

09:50 AM

(211e) Mechanistic Studies of Oxygen Reduction by Hydrogen On PdAg(110)
Carrie A. Farberow, Andres Godinez-Garcia, Juan Francisco Perez-Robles, Omar Solorza-Fería, Manos Mavrikakis

10:10 AM

(211f) A First Principles Analysis of the Selective Hydrogenation of Unsaturated Ketones: Influence of Hydrocarbon Structure
Bing Hao, Matthew Neurock

10:30 AM

(211g) Reaction Free Energies In Solutions for Glucose Conversion Into Biomass Intermediates
Vinit Choudhary