New Insight on Hydrogen Evolution Reaction Activity of MoP2 from Theoretical Perspective
We systematically investigated the hydrogen evolution reaction (HER) of six facets of MoP 2 based on the periodic density functional theory (DFT).The calculated values of Gibbs free energy of hydrogen adsorption ( Δ G H ) indicated that the (111) facet has a good HER activity for a large range of hydrogen coverages.The zigzagged patterns befor