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 AMNitrous 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 AMA Theoretical Comparative Study of Fischer-Tropsch Synthesis on Fe and Co Surfaces
Rahul Nabar, Amit A. Gokhale, Manos Mavrikakis
9:20 AMHeterogeneous Catalysis by Gold: Oxide-Specific O2 Interactions with Supported Gold
Siris Laursen, Suljo Linic
9:45 AMA 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 AMCorrelating Electronic Properties of Bimetallic Surfaces with Reaction Pathways of C2 Hydrocarbons
Amit Goda, Mark A. Barteau, Jingguang G. Chen
10:35 AMAb Initio Studies of Oxygen Electroreduction on Pd and Pd/3d Metal Alloys
Eduardo J. Lamas, Perla B. Balbuena

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