P-We-85 First Principles and Cluster Expansion Analysis of Oxygen Adsorption and Dissociation on the Kinked Pt(321) Surface

Wednesday, June 8, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Jason M. Bray and William F. Schneider, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN
A first principles study examines how kink sites affect reactivity of Pt surfaces for O2 dissociation.  In the context of NO oxidation we integrate DFT and cluster expansion methods, comparing oxygen behavior on Pt(321) and Pt(111).  We discuss adsorbed oxygen’s importance in defining active sites and ultimately determining overall rates.

Extended Abstracts:

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