Catalysis and Reaction Engineering Division | |||
| Session 628 - Computational Catalysis I | |||
| 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 | ||
| CoSponsor(s): | Low Pressure Computational Molecular Science and Engineering Forum | ||
| 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 | ||
| 628b | A Theoretical Comparative Study of Fischer-Tropsch Synthesis on Fe and Co Surfaces Rahul Nabar, Amit A. Gokhale, Manos Mavrikakis | ||
| 628c | Heterogeneous Catalysis by Gold: Oxide-Specific O2 Interactions with Supported Gold Siris Laursen, Suljo Linic | ||
| 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 | ||
| 628e | Correlating Electronic Properties of Bimetallic Surfaces with Reaction Pathways of C2 Hydrocarbons Amit Goda, Mark A. Barteau, Jingguang G. Chen | ||
| 628f | Ab Initio Studies of Oxygen Electroreduction on Pd and Pd/3d Metal Alloys Eduardo J. Lamas, Perla B. Balbuena | ||
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