Friday, November 17, 2006: 8:30 AM-11:00 AM | |||
Franciscan A (Hilton San Francisco) | |||
#628 - Computational Catalysis I (20007) | |||
This is the first of two sessions devoted to all aspects of using computational techniques to understand catalytic phenomena. | |||
Chair: | Suljo Linic | ||
CoChair: | John Kitchin | ||
8:30 AM | 628a | Nitrous Oxide Decomposition over Fe-Zsm-5 in the Presence of Nitric Oxide: a Comprehensive Dft Study Andreas Heyden, Niels Hansen, Alexis T. Bell, Frerich J. Keil | |
8:55 AM | 628b | A Theoretical Comparative Study of Fischer-Tropsch Synthesis on Fe and Co Surfaces Rahul Nabar, Amit A. Gokhale, Manos Mavrikakis | |
9:20 AM | 628c | Heterogeneous Catalysis by Gold: Oxide-Specific O2 Interactions with Supported Gold Siris Laursen, Suljo Linic | |
9:45 AM | 628d | A Dft Study of Olefin Polymerization by Ti and Zr Single-Site Catalysts Containing Mixed Cyclopentadienyl/Aryloxide Ligation Thomas A. Manz, Grigori Medvedev, Krista A. Novstrup, W. Nicholas Delgass, Mahdi Abu-Omar, Kendall T. Thomson, James M. Caruthers | |
10:10 AM | 628e | Correlating Electronic Properties of Bimetallic Surfaces with Reaction Pathways of C2 Hydrocarbons Amit Goda, Mark A. Barteau, Jingguang G. Chen | |
10:35 AM | 628f | Ab Initio Studies of Oxygen Electroreduction on Pd and Pd/3d Metal Alloys Eduardo J. Lamas, Perla B. Balbuena |
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