Synthesis of novel cubic Ni2Mo3N and its electronic structure regulation by vanadium doping towards high-efficient HER electrocatalyst

Recently, NixMoyN materials attach much attention in the field of electrocatalytic hydrogen evolution due to their good performance and high stability. However, most of the reports on NixMoyN materials are Ni0·2Mo0·8N, and there are few reports on Ni2Mo3N. In fact, as one member of the NixMoyN materials, Ni2Mo3N also has rich electronic properties and high electrical conductivity. Herein, we report the novel Ni2Mo3N and compare it to the traditional Ni0·2Mo0.8N. The results show that the Ni2Mo3N exhibits better performance than the Ni0·2Mo0·8N which means that it has great research potential in the field of hydrogen evolution. In order to further improve its catalytic performance, we regulate its electronic structure by V doping (V–Ni2Mo3N). The V–Ni2Mo3N material exhibits lower overpotential (54 mV at 10 mA cm−2) and outstanding stability. According to the theoretical calculation, the reason why the material exhibits superior performance is that V doping optimizes the chemical adsorption and bonding ability of the material to water molecule and reaction intermediate H, improves the electrical conductivity of the material.