title: The active site of methanol synthesis over Cu/ZnO/Al2O3 industrial catalysts.
abstract: One of the main stumbling blocks in developing rational design strategies for heterogeneous catalysis is that the complexity of the catalysts impairs efforts to characterize their active sites. We show how to identify the crucial atomic structure motif for the industrial Cu/ZnO/Al(2)O(3) methanol synthesis catalyst by using a combination of experimental evidence from bulk, surface-sensitive, and imaging methods collected on real high-performance catalytic systems in combination with density functional theory calculations. The active site consists of Cu steps decorated with Zn atoms, all stabilized by a series of well-defined bulk defects and surface species that need to be present jointly for the system to work.
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Department of Inorganic Chemistry, Faradayweg 4-6, 14195 Berlin, Germany. behrens@fhi-berlin.mpg.de
authors.forename: Malte
authors.initials: M
authors.lastname: Behrens
authors.forename: Felix
authors.initials: F
authors.lastname: Studt
authors.forename: Igor
authors.initials: I
authors.lastname: Kasatkin
authors.forename: Stefanie
authors.initials: S
authors.lastname: Kühl
authors.forename: Michael
authors.initials: M
authors.lastname: Hävecker
authors.forename: Frank
authors.initials: F
authors.lastname: Abild-Pedersen
authors.forename: Stefan
authors.initials: S
authors.lastname: Zander
authors.forename: Frank
authors.initials: F
authors.lastname: Girgsdies
authors.forename: Patrick
authors.initials: P
authors.lastname: Kurr
authors.forename: Benjamin-Louis
authors.initials: BL
authors.lastname: Kniep
authors.forename: Michael
authors.initials: M
authors.lastname: Tovar
authors.forename: Richard W
authors.initials: RW
authors.lastname: Fischer
authors.forename: Jens K
authors.initials: JK
authors.lastname: Nørskov
authors.forename: Robert
authors.initials: R
authors.lastname: Schlögl