2008 Annual Meeting

Session: Computational Catalysis IV

TBA

Chair

Kitchin, J., Carnegie Mellon University

Co-Chair

Thomson, K. T., Purdue University

Presentations

08:30 AM

(585a) Alkylation of Benzene with Ethene over H-ZSM-5 – A Multiscale Investigation
Hansen, N., Brüggemann, T., Krishna, R., Van Baten, J. M., Keil, F. J., Bell, A. T.

08:55 AM

(585b) Catalytic Ethanol Decomposition: An Example for Reducing Brute-Force DFT Work for Surface Reactivity by Combining BEP and Scaling Relations
Ferrin, P., Simonetti, D., Kandoi, S., Dumesic, J. A., Norskov, J., Mavrikakis, M.

09:20 AM

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

09:45 AM

(585d) Structure Characteristics of Hydration Layer Confined to Slab Geometry of Rutile(110)
Feng, X., Wei, M., Shao, Q., Lu, L., Lu, X.

10:10 AM

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

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
Govindasamy, A., Kapustin, Y., Guliants, V. V.