Friday, November 17, 2006: 12:30 PM-3:00 PM
Franciscan A (Hilton San Francisco)
#660 - Computational Catalysis II (20008)
This is the second of two sessions devoted to all aspects of using computational techniques to understand catalytic phenomena.
Chair:Kendall T. Thomson
CoChair:William F. Schneider
12:30 PMInvestigation of Nitric Oxide Oxidation Catalysis on Pt(111) Using Density Functional Theory
Rachel B. Getman, William F. Schneider
12:55 PMA Dft Study of the Structure of Isolated Molybdena Species Supported on Silica and Their Activity for Methane Oxidation to Formaldehyde
Shaji Chempath, Alexis T. Bell
1:20 PMA First Principles Analysis of the Activation of Propane over Substituted Heterpolyacids
Vamsi M. Vadhri, Michael J. Janik, Matthew Neurock
1:45 PMA Quantum-Mechanics/Molecular-Mechanics Study of Potential Steps in Direct Propylene Epoxidation Using H2 and O2 on Au/Titanium-Silicalite-1 Catalysts
Ajay M. Joshi, W. Nicholas Delgass, Kendall T. Thomson
2:10 PMPseudomorphic Monolayer Catalysts for Denox Applications
Jelena Jelic, Randall Meyer
2:35 PMCoverage Dependent Adsorption Energies of Oxygen on Ag-Pd Alloy Surfaces
John Kitchin

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