MoC coated with Ni nanoparticles as the cathode catalyst towards efficient hydrogen evolution reaction: an experimental and computational investigation.

Although MoC and earth-abundant 3d transition metals are regarded as potential catalysts to replace noble metal catalysts for effective hydrogen evolution reaction, their large-scale application is still inhibited by their own defects. Here, a facile thermal treatment method for nonprecious metal catalysts is developed to prepare a porous Ni/MoC composite catalyst. The loading density of Ni nanoparticles on the MoC surface has an important effect on the activity of the catalyst. By optimizing the Ni doping ratio, the Ni-40/MoC-17 sample exhibits the lowest onset overpotential and lowest overpotential at 10 mA cm in both acidic and alkaline electrolytes, compared to other reported Ni- and MoC-based catalysts. In addition, theoretical calculations have also confirmed the synergistic effect between Ni nanoparticles and MoC, which can balance the thermodynamics between H adsorption and desorption of H. This work provides an avenue for designing high-performance water-splitting catalytic materials using low-cost species, which exhibit excellent HER activity in a wide pH range.