Session: Computational Catalysis IV (2008 Annual Meeting)

Computational Catalysis IV

Thursday, November 20, 2008: 8:30 AM

309/310 (Marriott Philadelphia Downtown)

Description:

TBA

Sponsor:

Catalysis and Reaction Engineering Division

Co-Sponsor(s):

Low Pressure (01g), Computational Molecular Science and Engineering Forum (21)

Chair:

John R. Kitchin
Email: jkitchin@andrew.cmu.edu

CoChair:

Kendall T. Thomson
Email: thomsonk@purdue.edu

8:30 AM

(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 and Alexis T. Bell

8:55 AM

(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 and Manos Mavrikakis

9:20 AM

(585c) Selective Hydrogenation of the Oxygenates : The Influence of the Nature of the Solvent
Nishant K. Sinha and Matthew Neurock

9:45 AM

(585d) Structure Characteristics of Hydration Layer Confined to Slab Geometry of Rutile(110)
Xin Feng, Mingjie Wei, Qing Shao, Linghong Lu and Xiaohua Lu

10:10 AM

(585e) Relating the Electronic Structure of the Oxide Support to the Chemical Activity of Au/oxide Catalysts: A First Principles Study
Siris Laursen and Suljo Linic

10:35 AM

(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 and Vadim V Guliants

See more of this Group/Topical: Catalysis and Reaction Engineering Division

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