title: Screening of electrocatalytic materials for hydrogen evolution.
abstract: A general scheme for high-throughput screening of electrocatalysts is presented. By systematically exploiting a collection of theoretical and experimental materials databases, supplemented with quantum mechanical calculations, it locates systems that meet a set of pre-imposed selection criteria. As an example, the scheme is used to identify a binary "substrate-overlayer" electrocatalytic system for the hydrogen evolution reaction. The best catalysts found in this screening are based on Cu and W. The hydrogen evolution activity of W-Cu catalysts is evaluated by means of cyclic voltammetry. It turns out to be considerably more active than any of its constituents, pure W and Cu.
authors.affiliation: Center for Atomic-scale Materials Design, Department of Physics, Building 311, Technical University of Denmark, DK-2800 Lyngby, Denmark.
authors.forename: Mårten E
authors.initials: ME
authors.lastname: Björketun
authors.forename: Alexander S
authors.initials: AS
authors.lastname: Bondarenko
authors.forename: Billie L
authors.initials: BL
authors.lastname: Abrams
authors.forename: Ib
authors.initials: I
authors.lastname: Chorkendorff
authors.forename: Jan
authors.initials: J
authors.lastname: Rossmeisl