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General insight into CO oxidation: a density functional theory study of the reaction mechanism on platinum oxides.

Authors
  • Gong, Xue-Qing
  • Raval, R
  • Hu, P
Type
Published Article
Journal
Physical review letters
Publication Date
Sep 03, 2004
Volume
93
Issue
10
Pages
106104–106104
Identifiers
PMID: 15447424
Source
Medline
License
Unknown

Abstract

CO oxidation on PtO2(110) has been studied using density functional theory calculations. Four possible reaction mechanisms were investigated and the most feasible one is the following: (i) the O at the bridge site of PtO2(110) reacts with CO on the coordinatively unsaturated site (CUS) with a negligible barrier; (ii) O2 adsorbs on the bridge site and then interacts with CO on the CUS to form an OO-CO complex; (iii) the bond of O-OCO breaks to produce CO2 with a small barrier (0.01 eV). The CO oxidation mechanisms on metals and metal oxides are rationalized by a simple model: The O-surface bonding determines the reactivity on surfaces; it also determines whether the atomic or molecular mechanism is preferred. The reactivity on metal oxides is further found to be related to the 3rd ionization energy of the metal atom.

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