A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces

A. Michaelides, Peijun Hu

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32 Citations (Scopus)

Abstract

Density functional theory (DFT) has been used to determine reaction pathways for several reactions taking place on Pt(111) and Cu(111) surfaces. On Pt(111), the reactions of C+O and C+N were studied, and on Cu(111) we investigated the reaction of C+H. The structures of the transition states accessed in each reaction are similar. An equivalent distance separates the reactants with the first located at a three-fold hollow site and the second close to a bridge site. Previous DFT studies have, in fact, often identified transition states of this type and in every case it is the reactant with the weaker chemisorption energy that is located close to the bridge site. An explanation as to why this is so is provided. (C) 2001 American Institute of Physics.
Original languageEnglish
Pages (from-to)5792-5795
Number of pages4
JournalJournal of Chemical Physics
Volume114
Issue number13
Publication statusPublished - 01 Apr 2001

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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