2011 Annual Meeting

Session: Computational Catalysis IV

Co-Chair

Lo, C. S., 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
He, M., McAliley, J.

08:50 AM

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

09:10 AM

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

09:30 AM

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

09:50 AM

(211e) Mechanistic Studies of Oxygen Reduction by Hydrogen On PdAg(110)
Farberow, C. A., Godinez-Garcia, A., Perez-Robles, J. F., Solorza-Fería, O., Mavrikakis, M.

10:10 AM

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

10:30 AM

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