2012 AIChE Annual Meeting

Session: Computational Catalysis I

Chair

Ashish B. Mhadeshwar, University of Connecticut

Co-Chair

Suljo Linic, University of Michigan-Ann Arbor

Presentations

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
Salai C. Ammal, 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

01:10 PM

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

01:30 PM

(81d) Computational Modeling of Reconstruction Templated Adsorption On the Magnetite(001) Surface
Thomas A. Manz, David S. Sholl, Ulrike Diebold

01:50 PM

(81e) Poisoning Mechanisms of MgO-Supported Au Clusters in CO Oxidation
Michail Stamatakis, Nima Nikbin

02:10 PM

(81f) Quantum Dynamical Modeling of CO2 Reduction Using Heterogenous Photocatalysis
Chris Singer, Cynthia S. Lo

02:30 PM

(81g) Mechanistic Study of CO Oxidation On Supported Gold Nanoparticles: How Nanoparticle Restructuring Impacts Reaction Energetics