NO chemisorption on Ni(111): Coverage effects, site preferences, and adsorption geometry

Shen-shu Sung, Roald Hoffmann, Patricia A. Thiel

Research output: Contribution to journalArticle

30 Scopus citations

Abstract

Several possible rationales for the different NO adsorption states observed on a Ni(111) surface are discussed, based on tight binding calculations of the extended Hückel type. In the twofold bridge site, as the coverage of NO increases, for perpendicularly adsorbed NO the N-O bonding increases and N-Ni bonding decreases. For slightly bent NO at low coverage and perpendicular NO at high coverage the same trends are obtained. These trends are consistent with the observed N-O, N-Ni stretching frequency change. At coverage 1/3, and in the perpendicular geometry, both N-O bonding and N-Ni bonding increase when NO changes adsorption sites from threefold to twofold or from twofold to on-top. In the on-top site we calculate that both N-O bonding and N-Ni bonding increase when NO changes geometry from bent to perpendicular. In the twofold bridge site the effect of bending is to produce similar but smaller trends.

Original languageEnglish (US)
Pages (from-to)1380-1388
Number of pages9
JournalJournal of physical chemistry
Volume90
Issue number7
StatePublished - Dec 1 1986

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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