title: Recent density functional studies of hydrodesulfurization catalysts: insight into structure and mechanism.
abstract: The present article will highlight some recent density functional theory (DFT) studies of hydrodesulfurization (HDS) catalysts. It will be summarized how DFT in combination with experimental studies can give a detailed picture of the structure of the active phase. Furthermore, we have used DFT to investigate the reaction pathway for thiophene HDS, and we find that the reaction entails a complex interplay of different active sites, depending on reaction conditions. An investigation of pyridine inhibition confirmed some of these results. These fundamental insights constitute a basis for rational improvement of HDS catalysts, as they have provided important structure-activity relationships.
authors.affiliation: Haldor Topsøe A/S, Nymøllevej 55, DK-2800 Lyngby, Denmark.
authors.forename: Berit
authors.initials: B
authors.lastname: Hinnemann
authors.forename: Poul Georg
authors.initials: PG
authors.lastname: Moses
authors.forename: Jens K
authors.initials: JK
authors.lastname: Nørskov