期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 12, 期 35, 页码 10536-10541出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c003826c
关键词
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资金
- Lundbeck Foundation
- Danish Center for Scientific Computing [HDW-1103-06]
- EU through the FC-Anode network, STREP [NMP-2007-032175]
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.
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