Theoretical and experimental studies for the construction of amorphous/crystalline MoS<i> _x </i>/MoB heterostructures toward efficient hydrogen evolution reaction

Abstract Developing low-cost, highly active, and good stable nonnoble metal electrocatalysts for electrochemical hydrogen production is highly challenging and desirable. Herein, the electronic structure, mechanical properties, work function, and hydrogen adsorption energy of MoB were theoretically calculated by first-principles calculation. We show that MoB displays good electron conductivity, excellent mechanical strength, dynamic stability, and appropriate hydrogen adsorption energy, making it a promising support and very suitable for coupling with amorphous catalysts. Subsequently, amorphous MoS x was experimentally coupled with crystalline MoB thin films to create a MoS x /MoB heterostructure. As a result, this heterostructure requires a low overpotential of 176 mV to obtain 10 mA cm −2 and exhibits a small Tafel slope of 70.3 mV dec −1 in 0.5 M H 2 SO 4 media. This work combines experimental and theoretical methodology to produce high-performance transition metal borides-based hydrogen evolution reaction electrocatalysts.