Methyl chemisorption on Ni(111) and C-H-M multicentre bonding: a density functional theory study

A Michaelides, P Hu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

80 Citations (Scopus)

Abstract

Density functional theory has been used to study the adsorption of CH3 on Ni(111). CH3 is found to adsorb strongly at all four high symmetry sites of the Ni(111) surface. Calculated adsorption energies of CH3 on the different sites are in the following order: hcp approximate to fcc>bridge>top. The bonding and structures of CH3 on the different sites are analysed in detail. An important factor, namely three-centre bonding between carbon, hydrogen and nickel which contributes to the 'soft' C-H vibrational frequency of CH3 on Ni(111), and may determine the preferred chemisorption site, is stressed. (C) 1999 Elsevier Science B.V. All rights reserved.

Original languageEnglish
Pages (from-to)362-376
Number of pages15
JournalSurface Science
Volume437
Issue number3
Publication statusPublished - 01 Sept 1999

Keywords

  • chemisorption
  • density functional calculations
  • magnetic surfaces
  • nickel
  • ELECTRONIC-STRUCTURE CALCULATIONS
  • TRANSITION-METAL SURFACES
  • TOTAL-ENERGY CALCULATIONS
  • DISSOCIATIVE CHEMISORPTION
  • CYCLOHEXANE ADSORPTION
  • GRADIENT CORRECTIONS
  • METHANE ACTIVATION
  • CHEMISTRY
  • DYNAMICS
  • PT(111)

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