CO on Pd(110): Determination of the optimal adsorption site

R. Ramprasad, K. M. Glassford, J. B. Adams, R. I. Masel

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

We present ab initio pseudo-potential plane-wave total-energy calculations for the geometric and electronic structure of the CO-covered Pd(110) surface. Our calculations were performed within the local-density approximation (LDA) of density functional theory (DFT). There has been some controversy as to whether CO prefers to adsorb at a bridge or on-top site when exposed to Pd(110). Total energy calculations for a CO monolayer adsorbed at the on-top and bridge adsorption sites revealed the bridge site adsorption to be favored by 0.59 eV per CO molecule. The preferential adsorption of CO to the bridge site was further corroborated by our band-structure calculations, with only the bridge site results being in good agreement with recent inverse photoemission experiments.

Original languageEnglish (US)
Pages (from-to)31-42
Number of pages12
JournalSurface Science
Volume360
Issue number1-3
DOIs
StatePublished - Jul 10 1996
Externally publishedYes

Keywords

  • Carbon monoxide
  • Catalysis
  • Chemisorption
  • Density functional calculations
  • Palladium

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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