Screening of electrocatalytic materials for hydrogen evolution

Mårten Björketun; Alexander S. Bondarenko; Billie Abrams; Ib Chorkendorff; Jan Rossmeisl

doi:10.1039/c003826c

Screening of electrocatalytic materials for hydrogen evolution

Authors:

Björketun, Mårten ;
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Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark
Bondarenko, Alexander S. ;
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unknown
Abrams, Billie ;
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Department of Physics, Technical University of Denmark
Chorkendorff, Ib ;
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0000-0003-2738-0325
Department of Physics, Technical University of Denmark
Rossmeisl, Jan
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Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark

DOI:

10.1039/c003826c

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.

Type:

Journal article

Language:

English

Published in:

Physical Chemistry Chemical Physics, 2010, Vol 12, Issue 35, p. 10536-10541

Keywords:

Main Research Area:

Science/technology

Publication Status:

Published

Review type:

Peer Review

Submission year:

2010

Scientific Level:

Scientific

ID:

114298300

Screening of electrocatalytic materials for hydrogen evolution

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