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

Thomson, K. T., Purdue University

Co-Chair

Schneider, W. F., University of Notre Dame

Presentations

12:30 PM

(660a) Investigation of Nitric Oxide Oxidation Catalysis on Pt(111) Using Density Functional Theory

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

01:20 PM

(660c) A First Principles Analysis of the Activation of Propane over Substituted Heterpolyacids

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

02:10 PM

(660e) Pseudomorphic Monolayer Catalysts for Denox Applications

02:35 PM

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