Towards an understanding of promoter action in heterogeneously catalyzed ethe…

Abstract. A detailed theoretical study is presented focusing on the role of halogens as promoters for the silvercatalyzed partial oxidation of ethylene to the epoxide (EO) and, in particular, aiming to understand why Cl is best. The study is based on periodic density functional theory calculations carried out for the reaction between ethene and atomic oxygen on the Ag(111) surface, taken as a …