Journal
SURFACE SCIENCE
Volume 498, Issue 3, Pages 314-320Publisher
ELSEVIER
DOI: 10.1016/S0039-6028(01)01805-2
Keywords
density functional calculations; surface chemical reaction; palladium; platinum; rhodium; carbon monoxide; oxygen; low index single crystal surfaces
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In this study, density function theory calculations are applied to the simulation of CO oxidation reactions over platinum, palladium and rhodium surfaces. On the basis of these calculations alone the detailed reaction scenario together with activation energies, pre-factors and rate constants can be derived. Such studies allow a systematic analysis of trends due to exactly identical conditions, The comparison with observed reaction rates demonstrates that such an approach gives reliable results and provides further insight into the reaction mechanism. (C) 2001 Published by Elsevier Science B.V.
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