2005 Annual Meeting

Session: Atomistic Simulation of Catalytic Performance

Chair

Marc-Olivier Coppens, Rensselaer Polytechnic Institute

Co-Chair

Kendall T. Thomson, Purdue University

Presentations

08:00 AM

(447a) Theoretical Insights into Alkylation Catalysis over Polyoxometalates
Michael J. Janik, Robert J. Davis, Matthew Neurock

08:20 AM

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

08:40 AM

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

09:00 AM

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

09:20 AM

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

09:40 AM

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