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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