title: Selective propene epoxidation on immobilized au(6-10) clusters: the effect of hydrogen and water on activity and selectivity.
abstract: Epoxidation made easy: Subnanometer gold clusters immobilized on amorphous alumina result in a highly active and selective catalyst for propene epoxidation. The highest selectivity is found for gas mixtures involving oxygen and water, thus avoiding the use of hydrogen. Ab initio DFT calculations are used to identify key reaction intermediates and reaction pathways. The results confirm the high catalyst activity owing to the formation of propene oxide metallacycles. Al green, Au yellow, O red, and C gray.
authors.affiliation: Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, USA.
authors.forename: Sungsik
authors.initials: S
authors.lastname: Lee
authors.forename: Luis M
authors.initials: LM
authors.lastname: Molina
authors.forename: María J
authors.initials: MJ
authors.lastname: López
authors.forename: Julio A
authors.initials: JA
authors.lastname: Alonso
authors.forename: Bjørk
authors.initials: B
authors.lastname: Hammer
authors.forename: Byeongdu
authors.initials: B
authors.lastname: Lee
authors.forename: Sönke
authors.initials: S
authors.lastname: Seifert
authors.forename: Randall E
authors.initials: RE
authors.lastname: Winans
authors.forename: Jeffrey W
authors.initials: JW
authors.lastname: Elam
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Pellin
authors.forename: Stefan
authors.initials: S
authors.lastname: Vajda