Structure dependence of Pt surface activated ammonia oxidation
authors van Santen, RA; Offermans, WK; Ricart, JM; Novell-Leruth, G; Perez-Ramirez, J
editors Dovesi, R; Orlando, R; Roetti, C
nationality International
journal AB INITIO SIMULATION OF CRYSTALLINE SOLIDS: HISTORY AND PROSPECTS - CONTRIBUTIONS IN HONOR OF CESARE PISANI
keywords DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; DISSOCIATION; REACTIVITY; PLATINUM; PT(100); PT(111)
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.
publisher IOP PUBLISHING LTD
issn 1742-6588
year published 2008
volume 117
digital object identifier (doi) 10.1088/1742-6596/117/1/012028
web of science category Chemistry, Physical
subject category Chemistry
unique article identifier WOS:000259261300028
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