The interaction of NOx on Ni(111) surface investigated with quantum-chemical calculations

Shiuan Yau Wu, Jia Jen Ho

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


We applied periodic density-functional theory to investigate the interaction of NOx on Ni(111) surface for small and large coverages. For a small coverage, adsorbed species, such as NO, N2O and NO2, tend to dissociate to form atomic N and atomic O on the surface, but a large barrier, 2.34 eV, hinders the recombination of adsorbed N to form N2. At a large coverage, the recombination of N and NO to form N2O is favorable; this species might either desorb or break the N-O bond to form N2. Our calculated results agree satisfactorily with experimental observations. The formation of N2via paths that vary with coverage is analyzed and discussed.

Original languageEnglish
Pages (from-to)13707-13714
Number of pages8
JournalPhysical Chemistry Chemical Physics
Issue number41
Publication statusPublished - 2010 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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