Screening of electrocatalytic materials for hydrogen evolution

被引：82

作者：

Bjorketun, Marten E. ^{[1
]}

Bondarenko, Alexander S. ^{[2
]}

Abrams, Billie L. ^{[2
]}

Chorkendorff, Ib ^{[2
]}

Rossmeisl, Jan ^{[1
]}

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Design, Dept Phys, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, Ctr Individual Nanoparticle Funct, Dept Phys, DK-2800 Lyngby, Denmark

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 35期

关键词：

TOTAL-ENERGY CALCULATIONS; SURFACE; TRANSITION; ALLOYS; SEGREGATION; ADSORPTION;

D O I：

10.1039/c003826c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：10536 / 10541

页数：6

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