Computational Catalysis I Conference: AIChE Annual MeetingYear: 2012Proceeding: 2012 AIChE Annual MeetingGroup: Catalysis and Reaction Engineering Division Type: Oral Location: Convention Center Time: Monday, October 29, 2012 - 12:30pm-3:00pm Chair(s):Mhadeshwar, A. B., University of Connecticut Co-chair(s):Linic, S., University of Michigan This session focuses on the use of computational methods such as quantum chemistry, monte carlo methods, molecular dynamics and microkinetic modeling in catalysis applications. Papers: 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 ConditionsSalai C. AmmalAndreas Heyden 12:50 PM(81b) DFT Studies On Adsorption, Diffusion, and Clustering of Cu and Au On the Non-Polar ZnO(10-10) SurfaceXiaowa Nie 1:10 PM(81c) Mechanistic Analysis of the Selective Hydrogenation of Acetylene and Crotonaldehyde Over NiZnJacob HeldMichael JanikRobert M. RiouxCharles SpanjersSubhra Jana 1:30 PM(81d) Computational Modeling of Reconstruction Templated Adsorption On the Magnetite(001) SurfaceThomas A. ManzDavid S. ShollUlrike Diebold 1:50 PM(81e) Poisoning Mechanisms of MgO-Supported Au Clusters in CO OxidationMichail StamatakisNima Nikbin 2:10 PM(81f) Quantum Dynamical Modeling of CO2 Reduction Using Heterogenous PhotocatalysisChris SingerCynthia S. Lo 2:30 PM(81g) Mechanistic Study of CO Oxidation On Supported Gold Nanoparticles: How Nanoparticle Restructuring Impacts Reaction Energetics Topics: Catalysis Checkout Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings. Checkout Do you already own this? Log In for instructions on accessing this content. Pricing Individuals AIChE Members $150.00 AIChE Graduate Student Members Free AIChE Undergraduate Student Members Free Non-Members $225.00