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Screening of electrocatalytic materials for hydrogen evolution
Ist Teil von
Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (35), p.1536-1541
Ort / Verlag
Cambridge: Royal Society of Chemistry
Erscheinungsjahr
2010
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
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.
Computational screening is used for identifying the most promising candidates for cheap and abundant non-noble hydrogen evolution catalysts.