Issue 18, 2019

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

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
09 Qun 2019
Accepted
05 Agd 2019
First published
08 Agd 2019

Phys. Chem. Chem. Phys., 2019,21, 9137-9140

Author version available

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

F. Liu, C. Liu and X. Zhong, Phys. Chem. Chem. Phys., 2019, 21, 9137 DOI: 10.1039/C9CP00128J

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