O-W-Com-8 Structure Sensitivity of Catalytic NO Oxidation: A First-Principles Study of Kinetic Properties at Two Pt Surfaces

Wednesday, June 5, 2013: 1:30 PM
Combs Chandler (Galt House Hotel)
Jason M. Bray, David J. Schmidt and William F. Schneider, University of Notre Dame, USA.
We apply a first-principles-based, non-mean-field model that explicitly incorporates adsorbate-adsorbate interactions to predict and compare NO oxidation kinetics on different Pt surfaces.  We discuss structure sensitivity of this reaction and compare with traditional mean-field models in terms of capturing experimental trends and providing physical insight into the system.

Extended Abstracts: