The dissociation of molecularly adsorbed CO and CN over the 4d transition metals: A universal relationship between the reaction barriers and the reaction enthalpies

Paul Crawford, Peijun Hu

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Density functional theory calculations are used to study the stability of molecularly adsorbed CO and CN over transition metal surfaces. The minimum energy reaction pathways, corresponding reaction barriers (E-a), and reaction enthalpies (Delta H) for the dissociation of CO and CN to atomic products over the 4d transition metals from Zr to Pd have been determined. CO is found to be the more stable adsorbate on the right hand side of the period (from Tc onwards), whereas CN is the more stable surface species on the early metals (Zr, Nb and Mo). A single linear relationship is found to exist that correlates the barriers of both reactions with their respective reaction enthalpies. (c) 2006 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)341-345
Number of pages5
JournalSurface Science
Volume601 (2)
Issue number2
DOIs
Publication statusPublished - 15 Jan 2007

ASJC Scopus subject areas

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

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