Thursday, November 20, 2008: 8:30 AM-11:00 AM
309/310 (Marriott Philadelphia Downtown)

Catalysis and Reaction Engineering Division (20)

#585 - Computational Catalysis IV (20048)
Chair:John R. Kitchin
CoChair:Kendall T. Thomson
CoSponsor(s):Computational Molecular Science and Engineering Forum (21)
Low Pressure (01g)
8:30 AMAlkylation 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
8:55 AMCatalytic 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
9:20 AMSelective Hydrogenation of the Oxygenates : The Influence of the Nature of the Solvent
Nishant K. Sinha, Matthew Neurock
9:45 AMStructure Characteristics of Hydration Layer Confined to Slab Geometry of Rutile(110)
Xin Feng, Mingjie Wei, Qing Shao, Linghong Lu, Xiaohua Lu
10:10 AMRelating the Electronic Structure of the Oxide Support to the Chemical Activity of Au/oxide Catalysts: A First Principles Study
Siris Laursen, Suljo Linic
10:35 AMTheoretical 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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