One-pot synthesis of porous 1T-phase MoS2 integrated with single-atom Cu doping for enhancing electrocatalytic hydrogen evolution reaction

Molybdenum sulfide (MoS2) has attracted great interest as a promising non-precious-metal catalyst candidate to replace the precious-metal Pt catalysts for the hydrogen evolution reaction (HER). Nevertheless, the catalytic efficiency of MoS2 is significantly restricted by its density of catalytic active sites and inert basal plane. In this work, we have designed a facile one-pot solvothermal method to synthesize porous 1T-MoS2 that is integrated with atomic doping of Cu atoms. The as-prepared Cu@MoS2 sample exhibits enhanced HER performance with a low overpotential of 131 mV at the current density of 10 mA/cm2, a small Tafel slope of 51 mV/dec and as well as a good long-term stability. Enhanced HER performance can be ascribed to the synergistic effect of 1T-MoS2 metallic phase, single atom Cu doping and numerous sulfur vacancies. Theoretical calculations indicates that the adsorption energy of Cu atom on 1T-MoS2 surface (−3.68 eV) is much higher than that on 2H-MoS2 surface (−1.94 eV), moreover, the Cu atom adsorbed on the surface of the 1T-MoS2 has larger charge transfer (−0.38e), which can be contributed to further enhance HER performance of 1T-MoS2.