Screening of electrocatalytic materials for hydrogen evolution.
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.
Björketun
Mårten E
ME
Center for Atomic-scale Materials Design, Department of Physics, Building 311, Technical University of Denmark, DK-2800 Lyngby, Denmark.
Bondarenko
Alexander S
AS
Abrams
Billie L
BL
Chorkendorff
Ib
I
Rossmeisl
Jan
J