2006 AIChE Annual Meeting

Session: Computational Catalysis II

This is the second of two sessions devoted to all aspects of using computational techniques to understand catalytic phenomena.

Chair

Kendall T. Thomson, Purdue University

Co-Chair

William F. Schneider, University of Notre Dame

Presentations

12:30 PM

(660a) Investigation of Nitric Oxide Oxidation Catalysis on Pt(111) Using Density Functional Theory
Rachel B. Getman, William F. Schneider

12:55 PM

(660b) A Dft Study of the Structure of Isolated Molybdena Species Supported on Silica and Their Activity for Methane Oxidation to Formaldehyde
Shaji Chempath, Alexis T. Bell

01:20 PM

(660c) A First Principles Analysis of the Activation of Propane over Substituted Heterpolyacids
Vamsi M. Vadhri, Michael J. Janik, Matthew Neurock

01:45 PM

(660d) A Quantum-Mechanics/Molecular-Mechanics Study of Potential Steps in Direct Propylene Epoxidation Using H2 and O2 on Au/Titanium-Silicalite-1 Catalysts
Ajay M. Joshi, W. Nicholas Delgass, Kendall T. Thomson

02:10 PM

(660e) Pseudomorphic Monolayer Catalysts for Denox Applications
Jelena Jelic, Randall J. Meyer

02:35 PM

(660f) Coverage Dependent Adsorption Energies of Oxygen on Ag-Pd Alloy Surfaces
John Kitchin