Enhancing electrocatalysis for hydrogen production over CoP catalyst by strain: a density functional theory study

Literature Information

Publication Date 2019-04-08
DOI 10.1039/C9CP00128J
Impact Factor 3.676
Authors

Fanghan Liu, Cong Liu


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Abstract

The facet-dependent strain effects on the hydrogen evolution reaction catalyzed by CoP were studied using density functional theory methods. We show that both atomic and electronic effects need to be taken into consideration to understand the strain effects. For the (111) surface, tensile strain promotes hydrogen evolution at all the levels of hydrogen coverage. For the (101) surface, a moderate tensile strain of ∼3% endows this facet with optimum performance.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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