Friday, November 17, 2006: 3:15 PM-5:45 PM
Franciscan A (Hilton San Francisco)
#688 - Computational Catalysis III (20055)
This is the third of three sessions devoted to all aspects of using computational techniques to understand catalytic phenomena.
Chair:Will Medlin
CoChair:Suljo Linic
3:15 PMA 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
3:40 PMA First Principles Analysis of the Ensemble Effects in the Synthesis of Vinyl Acetate over Pd/Au Substrates
Craig P. Plaisance, Matthew Neurock
4:05 PMMolecular Dynamics Simulations of the Dissociation of Hydrogen on Single Crystal Surfaces Using Neural Networks
Jeffery J. Ludwig, Dionisios G. Vlachos
4:30 PMFirst Principles and Kinetic Monte Carlo Investigations of Pd-Based Metallic Membranes for Hydrogen Separation
Joydeep Mukherjee, Suljo Linic
4:55 PMA Detailed Theoretical Study of the Mechanism and Energetics of Methane to Methanol Conversion by Cis-Platin and Catalytica
Ankan Paul, Charles B. Musgrave
5:20 PMDft-Based Thermodynamic Analysis of Reactivity of Ptxpdy Alloy Clusters
Sergio R. Calvo, Perla B. Balbuena

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