Modulate the surface charge toward efficient hydrogen evolution reaction: Electronic structure engineering of MoB-Ni3B interface

Abstract

Rationally regulated the surface electronic structure of catalysts hold the key to enhance the kinetics of hydrogen evolution reaction (HER). Herein, we propose an electronic structure engineering strategy to modulate the surface charge of Ni3B by introducing MoB for high-efficient HER. The MoB-Ni3B interface exhibits characteristic lattice expansion and results in electron modulation between the Ni3B and MoB. Density functional theory calculations further indicate that the introduction of MoB leads to electron enrichment around Ni sites, which further activate Ni sites, weaken the adsorption of hydrogen intermediates and thus facilitate the unfavorable hydrogen desorption, resulting in the Gibbs free adsorption energy closer to zero. As expected, the hierarchical MoB-Ni3B displays an ultra-low overpotential (η10 = 35 and 57 mV for reaching a current density of −10 mA cm−2) in 1.0 M KOH and 0.5 M H2SO4, which is comparable to the commercial Pt catalyst and confirms the positive effect of the modulation of electronic structure on the kinetics and catalytic activity. The effectiveness of the electronic structure engineering strategy is expected to shed light on the construction of more advanced electrocatalysts.