2006 AIChE Annual Meeting

Session: Computational Catalysis III

This is the third of three sessions devoted to all aspects of using computational techniques to understand catalytic phenomena.

Chair

James Medlin, University of Colorado

Co-Chair

Suljo Linic, University of Michigan

Presentations

03:15 PM

(688a) A Reaction Mechanism for the Nitrous Oxide Decomposition on Binuclear Oxygen Bridged Iron Sites in Fe-Zsm-5
Niels Hansen, Andreas Heyden, Alexis T. Bell, Frerich J. Keil

03:40 PM

(688b) A First Principles Analysis of the Ensemble Effects in the Synthesis of Vinyl Acetate over Pd/Au Substrates
Craig P. Plaisance, Matthew Neurock

04:05 PM

(688c) Molecular Dynamics Simulations of the Dissociation of Hydrogen on Single Crystal Surfaces Using Neural Networks
Jeffery J. Ludwig, Dionisios G. Vlachos

04:30 PM

(688d) First Principles and Kinetic Monte Carlo Investigations of Pd-Based Metallic Membranes for Hydrogen Separation
Joydeep Mukherjee, Suljo Linic

04:55 PM

(688e) A Detailed Theoretical Study of the Mechanism and Energetics of Methane to Methanol Conversion by Cis-Platin and Catalytica
Ankan Paul, Charles B. Musgrave

05:20 PM

(688f) Dft-Based Thermodynamic Analysis of Reactivity of Ptxpdy Alloy Clusters
Sergio Calvo, Perla Balbuena