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

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Torres, Daniel, Ricart, Josep M. and Illas, Francesc 2008. The chemistry of chlorine on Ag(111) over the sub-monolayer range: A density functional theory investigation. Surface Science 602 (15) , pp. 2639-2642. 10.1016/j.susc.2008.06.014

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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 (θCl < 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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Elsevier
ISSN:	0039-6028
Last Modified:	28 Oct 2022 08:51
URI:	https://orca.cardiff.ac.uk/id/eprint/72417

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