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The chemistry of chlorine on Ag(1 1 1) over the sub-monolayer range: A density functional theory investigation

Authors
Journal
Surface Science
0039-6028
Publisher
Elsevier
Publication Date
Volume
602
Issue
15
Identifiers
DOI: 10.1016/j.susc.2008.06.014
Keywords
  • Chlorine Promotion
  • Partial Oxidation
  • Epoxidation
  • Dft
  • Density Functional
  • Halogens On Metals
Disciplines
  • Physics

Abstract

Abstract Chlorine adsorption on Ag(1 1 1) as a function of coverage has been studied by means of periodic density functional theory. Incorporation of Cl into the substrate leading to a surface AgCl film has also been considered. It is concluded that at low coverage ( θ Cl < 0.2 ML) on-surface adsorption is favoured over Cl penetration while at higher coverage on-surface and subsurface adsorption become both thermodynamically and kinetically favoured. Implications for the Cl promoted silver catalyzed ethylene partial oxidation are discussed.

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