OF18 Connecting molecular processes to macro-kinetic observables of surface catalytic reactions using first-principles simulations

Tuesday, June 7, 2011: 9:40 AM
Ambassador Ballroom 3 (Detroit Marriott Hotel at the Renaissance Center )
Chao Wu1, David J. Schmidt1, Christopher M. Wolverton2 and William F. Schneider3, (1)Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN, (2)Materials Science and Engineering, Northwestern University, Evanston, IL, (3)Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN
We describe a “basis site” approach to evaluating total reaction rates at heterogeneous surfaces that allows ready and accurate calculation of macroscopic kinetic properties, such as rate orders and apparent activation energies, from DFT-derived information.  We demonstrate the application of the approach to catalytic NO oxidation over Pt.

Extended Abstracts:

See more of: Computational Theory for Energy Issues (I)
See more of: Emerging Issues: Novel Materials, Theory, and Experimental Methods
Previous Abstract | Next Abstract >>