Electrocatalytic N₂ reduction reaction (NRR) serves as a promising approach for converting N₂ to NH₃ in a sustainable way to replace the energy-intensive Haber-Bosch process. MoS₂-based electrocatalysts hold great potentials in catalyzing N₂ reduction due to their similarity with active MoFe-co in biological nitrogenase. In this work, we reported a sulfur vacancy-rich MoS₂ as an excellent electrocatalyst for NRR, where the sulfur vacancies (SVs) were easily controlled by regulating the amount of P dopants. MoS₂ with abundant SVs (P-M-1) achieved a large NH₃ yield rate of 60.27 µg h⁻¹ mg⁻¹_cat. and high Faradaic efficiency of 12.22% towards NRR. Further mechanistic study revealed that P dopants not only created SVs as the active centers but also modulated the electronic structure for the enhanced adsorption and activation of N₂ molecules, thus immensely promoting the catalytic performance of NRR.

电催化N ₂还原反应 (NRR) 是一种以可持续方式将 N ₂转化为 NH ₃以替代能源密集型 Haber-Bosch 工艺的有前景的方法。MoS ₂基电催化剂在催化 N ₂还原方面具有巨大潜力，因为它们与生物固氮酶中的活性 MoFe-co 相似。在这项工作中，我们报道了一种富含硫空位的 MoS ₂作为一种出色的 NRR 电催化剂，其中硫空位 (SV) 可以通过调节 P 掺杂剂的量轻松控制。具有丰富 SVs (PM-1) 的MoS ₂实现了60.27 µg h ^-1 mg ^-1的大 NH ₃产率_猫。和 12.22% 的高法拉第效率对 NRR。进一步的机理研究表明，P掺杂剂不仅产生了作为活性中心的SVs，而且还调节了电子结构以增强N ₂分子的吸附和活化，从而极大地提高了NRR的催化性能。