2008 Annual Meeting

Session: Computational Catalysis IV

TBA

Chair

John Kitchin, Carnegie Mellon University

Co-Chair

Kendall T. Thomson, Purdue University

Presentations

08:30 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, Alexis T. Bell

08:55 AM

(585b) Catalytic Ethanol Decomposition: An Example for Reducing Brute-Force DFT Work for Surface Reactivity by Combining BEP and Scaling Relations
Peter Ferrin, Dante Simonetti, Shampa Kandoi, James A. Dumesic, Jens Norskov, Manos Mavrikakis

09:20 AM

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

09:45 AM

(585d) Structure Characteristics of Hydration Layer Confined to Slab Geometry of Rutile(110)
Xing Feng, Mingjie Wei, Qing Shao, Linghong Lu, 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, 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, Vadim V. Guliants