Theoretical and experimental study for construction of amorphous/crystalline MoSx/MoB heterostructure toward efficient hydrogen evolution reaction

Developing low cost, high active and good stable non-noble metal electrocatalysts for electrochemical hydrogen production is highly challenging and desirable. Herein, the electronic structure, mechanical property, work function and hydrogen adsorption energy of MoB were theoretically calculated by first-principle calculation. It shows that MoB has a good electron conductivity, excellent mechanical strength, dynamic stability and appropriate hydrogen adsorption energy, which make it to be a promising support and very suitable for coupling with amorphous catalyst. Subsequently, amorphous MoSx were experimentally coupled with crystalline MoB thin films to form a MoSx/MoB heterostructure. As a result, this heterostructure requires a low overpotential of 176 mV to get 10 mA/cm2 and exhibits a small Tafel slope of 70.3 mV/dec in 0.5M H2SO4 media. This work combined experimental and theoretical methodology to produce high performance transition metal borides-based HER electrocatalysts.