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.