CO dissociation and O removal on Co(0001): a density functional theory study

X.Q. Gong, R. Raval, Peijun Hu

Research output: Contribution to journalArticle

107 Citations (Scopus)

Abstract

CO dissociation and O removal (water formation) are two important processes in the Fischer-Tropsch synthesis. In this study, both processes are studied on the flat and stepped Co(0 0 0 1) using density functional theory. It is found that (i) it is difficult for CO to dissociate on the flat Co(0 0 0 1) due to the high barrier of 1.04 eV relative to the CO molecule in the gas phase; (ii) the stepped Co(0 0 0 1) is much more favoured for CO dissociation; (iii) the first step in water formation, O + H --> OH, is unlikely to occur on the flat Co(0 0 0 1) due to the high barrier of 1.72 eV, however, this reaction can become feasible on steps where the barrier is reduced to 0.73 eV; and (iv) the barrier in the second step, OH + H --> H2O, on steps is higher than that on the flat surface. (C) 2004 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)247-256
Number of pages10
JournalSurface Science
Volume562 (1-3)
Issue number1-3
DOIs
Publication statusPublished - 01 Aug 2004

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

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