Structure dependence of Pt surface activated ammonia oxidation

abstract

Computational advances that enable the prediction of the structures and the energies of surface reaction intermediates are providing essential information to the formulation of theories of surface chemical reactivity. In this contribution this is illustrated for the activation of ammonia by coadsorbed oxygen and hydroxyl on the Pt(111), Pt(100), and Pt(21 1) surfaces.

keywords

DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; DISSOCIATION; REACTIVITY; PLATINUM; PT(100); PT(111)

subject category

Chemistry

authors

van Santen, RA; Offermans, WK; Ricart, JM; Novell-Leruth, G; Perez-Ramirez, J

our authors

acknowledgements

This research was financially supported by the Deutsche Forschungsgemeinschaft (DFG) in the frame of the DFG-priority program SPP 1091, Bridging the gap between ideal and real systems in heterogeneous catalysis. We also thank the Spanish Ministerio de Educacion y Ciencia (CTQU2005-08459-C02-02 and CTQ2006-01562/PPQ) and the Catalan Government (2005SGR-00104) for financial support. JMR is indebted Prof. Pisani for precious help and guidance at the beginning of his scientific career.

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