N2O and NO2 formation on Pt(111): A density functional theory study

Robbie Burch, S.T. Daniells, Peijun Hu

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Abstract

Catalytic formation of N2O and NO2 were studied employing density functional theory with generalized gradient approximations, in order to investigate the microscopic reaction pathways of these catalytic processes on a Pt(111) surface. Transition states and reaction barriers for the addition of chemisorbed N or chemisorbed O to NO(ads) producing N2O and NO2, respectively, were calculated. The N2O transition state involves bond formation across the hcp hollow site with an associated reaction barrier of 1.78 eV. NO2 formation favors a fcc hollow site transition state with a barrier of 1.52 eV. The mechanisms for both reactions are compared to CO oxidation on the same surface. The activation of the chemisorbed NO and the chemisorbed N or O from the energetically stable initial state to the transition state are both significant contributors to the overall reaction barrier E-a, in contrast to CO oxidation in which the activation of the O-(ads) is much greater than CO(ads) activation. (C) 2002 American Institute of Physics.
Original languageEnglish
Pages (from-to)2902-2908
Number of pages7
JournalJournal of Chemical Physics
Volume117 (6)
Issue number6
DOIs
Publication statusPublished - 08 Aug 2002

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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