The inert basal plane severely limited the catalytic activity of MoS₂ monolayer. Therefore, activating the catalytic inert basal plane is a great challenge. Here, two strategies, N + F codoping and strain engineering, are proposed to improve the photocatalytic activity of MoS₂ monolayer utilizing the first-principles calculation. The Gibbs free energy change (ΔG_H = -0.081 eV) for the hydrogen evolution reaction (HER) of N + F codoped MoS₂ monolayer indicates the distinctly enhanced HER activity compared with pristine MoS₂ monolayer (ΔG_H = 2.087 eV). The LUMO and HOMO reveal that MoS₂ monolayer with N + F codoping possesses the more catalytic active sites. Additionally, the ratio of the effective mass (2.32) in N + F codoped MoS₂ predicts a higher photoexcited carriers separation efficiency than in MoS₂ (1.18). The N + F codoped MoS₂ owns decent band-edge positions with the compressive strain of 2 %, demonstrating the enhanced photocatalytic properties. This work theoretically proposes N + F codoping and applying strain MoS₂ monolayer exhibits promising application potential in the field of photocatalytic overall water splitting. These results expect to provide guidance and reference for the experimental elevating the highly active photocatalytic performance of MoS₂ monolayer from the theoretical aspect.

惰性基面严重限制了MoS ₂单层的催化活性。因此，激活催化惰性基面是一个巨大的挑战。在这里，提出了两种策略，N + F 共掺杂和应变工程，以利用第一性原理计算提高 MoS ₂单层的光催化活性。_{N + F共掺杂MoS 2}单层 的析氢反应（HER）的吉布斯自由能变化（Δ G _H = -0.081 eV）表明与原始MoS ₂单层相比HER活性明显增强（Δ G _H  = 2.087 eV） . LUMO 和 HOMO 揭示了 MoS ₂N + F共掺杂的单分子层具有更多的催化活性位点。此外，N + F 共掺杂 MoS ₂中的有效质量比 (2.32)预测出比 MoS ₂ (1.18) 更高的光激发载流子分离效率。N + F共掺杂的MoS ₂具有良好的带边位置，压缩应变为2%，显示出增强的光催化性能。该工作从理论上提出了N+F共掺杂和应用应变MoS ₂单层在光催化全水分解领域具有广阔的应用潜力。这些结果希望为提高MoS _{2高活性光催化性能的实验提供指导和参考。}从理论上讲单层。