The chemistry of chlorine on Ag(111) over the sub-monolayer range:: A density functional theory investigation

Chlorine adsorption on Ag(111) 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 (0(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. (C) 2008 Elsevier B.V. All rights reserved.