Screening of electrocatalytic materials for hydrogen evolution

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

Research output: Contribution to journalJournal articleResearchpeer-review

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.
Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number35
Pages (from-to)10536-10541
ISSN1463-9076
DOIs
Publication statusPublished - 2010

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