| Friday, 17 November 2006: 12:30 PM-3:00 PM | |||
| Franciscan A (Hilton San Francisco) | |||
Catalysis and Reaction Engineering Division (20) | |||
| #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 | ||
| CoSponsor(s): | Low Pressure (01g) Computational Molecular Science and Engineering Forum (21) | ||
| 12:30 PM | 660a | Investigation of Nitric Oxide Oxidation Catalysis on Pt(111) Using Density Functional Theory Rachel B. Getman, William F. Schneider | |
| 12:55 PM | 660b | A 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 PM | 660c | A First Principles Analysis of the Activation of Propane over Substituted Heterpolyacids Vamsi M. Vadhri, Michael J. Janik, Matthew Neurock | |
| 1:45 PM | 660d | A 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 PM | 660e | Pseudomorphic Monolayer Catalysts for Denox Applications Jelena Jelic, Randall Meyer | |
| 2:35 PM | 660f | Coverage Dependent Adsorption Energies of Oxygen on Ag-Pd Alloy Surfaces John Kitchin | |
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