Metal sulfides (MoS₂) for hydrogen evolution reaction (HER) catalysts typically suffer from inert kinetics, especially in alkaline conditions, due to its improper hydrogen adsorption/desorption capability on the basal plane S atoms. However, the hydrogen adsorption/desorption can be tuned by modulating the electron state by introducing the dopants in the basal plane of MoS₂. Herein, we report a MoO₂/MoS₂ structure for efficient HER in alkaline and acidic electrolyte. The design of this high-performance MoO₂/MoS₂|P electrode is verified by density functional theory (DFT) calculation. The calculation demonstrates that the electron state of ultra-thin MoS₂ can be modulated by the substitution reaction (S-O or P-O) on MoO₂ surface to optimize hydrogen binding behavior and thus promote HER kinetics. Particularly, MoO₂/MoS₂|P (P doped) electrode exhibits an overpotential of 45 mV for 10 mA/cm², which is a record low value among the reported transition metal dichalcogenides (TMDs) measured in the alkaline electrolyte so far.

用于氢析出反应（HER）催化剂的金属硫化物（MoS ₂）通常具有惰性动力学，尤其是在碱性条件下，由于其在基面S原子上的不适当的氢吸附/解吸能力而受到困扰。然而，可以通过在MoS ₂的基面中引入掺杂剂来调节电子状态来调节氢的吸附/解吸。在本文中，我们报道了在碱性和酸性电解质中高效HER的MoO ₂ / MoS ₂结构。通过密度泛函理论（DFT）计算验证了该高性能MoO ₂ / MoS ₂ | P电极的设计。计算表明，超薄MoS ₂的电子态可通过MoO ₂表面上的取代反应（SO或PO）来调节H ₂ O _3，以优化氢结合行为，从而促进HER动力学。特别地，MoO ₂ / MoS ₂ | P（P掺杂）电极在10 mA / cm ^2时表现出45 mV的过电势，这是迄今为止在碱性电解质中测得的所报告的过渡金属二硫化碳（TMD）中的最低值。