Catalysis and Reaction Engineering Division |
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| Session 585 - Computational Catalysis IV | |||
| TBA | |||
| Chair: | John R. Kitchin | ||
| CoChair: | Kendall T. Thomson | ||
| CoSponsor(s): | Computational Molecular Science and Engineering Forum Low Pressure |
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| 585a | Alkylation of Benzene with Ethene over H-ZSM-5 – A Multiscale Investigation Niels Hansen, Till Brüggemann, Rajamani Krishna, Jasper M. Van Baten, Frerich J. Keil, Alexis T. Bell |
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| 585b | Catalytic Ethanol Decomposition: An Example for Reducing Brute-Force DFT Work for Surface Reactivity by Combining BEP and Scaling Relations Peter A. Ferrin, Dante Simonetti, Shampa Kandoi, James A. Dumesic, Jens K. Norskov, Manos Mavrikakis |
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| 585c | Selective Hydrogenation of the Oxygenates : The Influence of the Nature of the Solvent Nishant K. Sinha, Matthew Neurock |
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| 585d | Structure Characteristics of Hydration Layer Confined to Slab Geometry of Rutile(110) Xin Feng, Mingjie Wei, Qing Shao, Linghong Lu, Xiaohua Lu |
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| 585e | Relating the Electronic Structure of the Oxide Support to the ChEmical Activity of Au/oxide Catalysts: A First Principles Study Siris Laursen, Suljo Linic |
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| 585f | Theoretical Study of Propane, Dioxygen and Ammonia Activation Over Cluster Models of the Surface ab Planes of Mo-V-Te-Nb-O M1 Phase Catalyst Agalya Govindasamy, Yaroslav Kapustin, Vadim V Guliants |
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