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

Recently, Ni x Mo y N 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 Ni x Mo y N materials are Ni 0·2 Mo 0·8 N, and there are few reports on Ni 2 Mo 3 N. In fact, as one member of the Ni x Mo y N materials, Ni 2 Mo 3 N also has rich electronic properties and high electrical conductivity. Herein, we report the novel Ni 2 Mo 3 N and compare it to the traditional Ni 0·2 Mo 0.8 N. The results show that the Ni 2 Mo 3 N exhibits better performance than the Ni 0·2 Mo 0·8 N 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–Ni 2 Mo 3 N). The V–Ni 2 Mo 3 N 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.