| Wednesday, 2 November 2005: 12:30 PM-3:00 PM | |||
| 204 (Cincinnati Convention Center) | |||
Topical 3 - Multiscale Analysis in Chemical, Materials and Biological Processes (T3) | |||
| #356 - Fundamentals of Surface Reactivity from Ab Initio Modeling (T3008) | |||
| The development of novel ab initio methodologies has dramatically increased our ability to tackle complex problems in surface chemistry and material science. This session will focus on the recent developments in the area of ab initio approach to surface reactivity. Particular emphasis will be on the surface reactivity of fuel cell electrode materials and nano-catalysts. | |||
| CoChair: | John Kitchin | ||
| Chair: | Suljo Linic | ||
| 12:30 PM | 356a | Kinetic Modeling of Nitrous Oxide Decomposition on Fe-Zsm-5 Based on Parameters Obtained from a Comprehensive Dft Study Andreas Heyden, Alexis T. Bell, Frerich J. Keil | |
| 12:48 PM | 356b | Nano-Scale Effects in the Reactivity of Pt Clusters toward Co Oxidation Ye Xu, William A. Shelton Jr., William F. Schneider | |
| 1:06 PM | 356c | Heterogeneous Catalysis by Gold: Dft Investigations of O2 Interactions with Oxide Supported Gold Materials Suljo Linic, Siris Laursen, Peter Larkowski | |
| 1:24 PM | 356d | Promotional Effect of Fe on the Wgs Activity of Pd and Pt Based Catalysts Shampa Kandoi, Lutz Koerner, Franz Keller, James A. Dumesic, Manos Mavrikakis | |
| 1:42 PM | 356e | Insights into the Electrochemical Oxygen Reduction Reaction through Density Functional Theory Matthew P. Hyman, Will Medlin | |
| 2:00 PM | 356f | Light Alkane Dehydrogenation Activity for [Gah]2+ Sites Involving Two Framework Aluminum in Ga-Hzsm-5 Catalysts: a Dft Pathway Analysis Yogesh V. Joshi, Kendall T. Thomson | |
| 2:18 PM | 356g | Catalytic Role of Defective Carbon Substrates in the Dissociation of Water Milen K. Kostov, Erik E. Santiso, Aaron M. George, Marco B. Nardelli, Keith E. Gubbins | |
| 2:36 PM | 356h | Theoretical Studies of Oxygen Reduction Intermediates on Pt - Co Alloys Eduardo J. Lamas, Perla B. Balbuena | |
| Sponsor: | Topical 3 - Multiscale Analysis in Chemical, Materials and Biological Processes | ||
| Cosponsors: | Catalysis and Reaction Engineering Division; Computational Molecular Science and Engineering Forum | ||
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