Enhancing Electrocatalysis for Hydrogen Production over CoP Catalyst by Strain: a Density Functional Theory Study

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.