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

Shiuan Yau Wu, Jia Jen Ho

研究成果: 雜誌貢獻期刊論文同行評審

11 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
頁(從 - 到)13707-13714
頁數8
期刊Physical Chemistry Chemical Physics
12
發行號41
DOIs
出版狀態已發佈 - 2010 一月 1

ASJC Scopus subject areas

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

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