2005 Annual Meeting

Session: Atomistic Simulation of Catalytic Performance

Chair

Coppens, M. O., Rensselaer Polytechnic Institute

Co-Chair

Thomson, K. T., Purdue University

Presentations

08:00 AM

(447a) Theoretical Insights into Alkylation Catalysis over Polyoxometalates
Janik, M. J., Davis, R. J., Neurock, M.

08:20 AM

(447b) Density Functional Study of the Mechanism of the Catalytic Activity of a “Vanadate/Pca/H2O2” Reagent
Khaliullin, R. Z., Bell, A. T., Head-Gordon, M.

08:40 AM

(447c) Dft Study of Methane to Acetic Acid Conversion by Pd(II) in Sulfuric Acid
Zerella, M., Chakraborty, A., Bell, A. T.

09:00 AM

(447d) Hydrogen Peroxide Formation and Propylene Epoxidation on Gas-Phase Au Clusters
Joshi, A. M., Delgass, W. N., Thomson, K. T.

09:20 AM

(447e) Multiscale Modeling of Catalytic Activity: from Single Crystals to Defected and Polycrystalline Materials
Chatterjee, A., Deshmukh, S.

09:40 AM

(447f) Alkali-Promotion in Heterogeneous Catalysis: Dft Study of the Impact of Alkalis on a Number of Elementary Dissociation Surface Reactions
Linic, S., Adams, J.