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We systematically investigated the hydrogen evolution reaction (HER) of six facets of MoP2 based on the periodic density functional theory (DFT). The calculated values of Gibbs free energy of hydrogen adsorption (ΔGH) indicated that the (111) facet has a good HER activity for a large range of hydrogen coverages. The zigzagged patterns before 75% hydrogen coverage suggest a facilitation among Mo1, P1 and Mo2 sites, which are attributed to repeat occupancy sites of H atoms. From ab initial atomistic thermodynamics analysis of hydrogen coverage, we gained that the most stable coverage of hydrogen is 18.75% at 1 atm H2 and 298 K. Finally, the doping effects on HER activity were investigated and found that catalytic performance can be improved by substituting P with an S or N atom, as well as substituting the Mo atom with an Fe atom, respectively. We hope this work can provide new insights on further understanding of HER for MoP2 and give instructions for the experimental design and synthesis of transition metal phosphides (TMPs)-based high-performance catalysts.

New Insight on Hydrogen Evolution Reaction Activity of MoP2 from Theoretical Perspective