The development of effective nanomaterials for killing anaerobic bacteria is essential for human health and economic development. Here, we propose a new bactericidal mechanism where theoretical calculations are in good agreement with experimental results. The “poison arrow-head” of MoS₂ nanosheets enables the vigorous extraction of lipids from the cell membrane. Based on density functional calculations, oxidation active species (OAS) are generated due to the strong adsorption energy between S vacancies in MoS₂ and chemical substrates (permonosulfate (PMS) and H₂O). These OAS can be visualized as numerous moving “nano killers”, constantly oxidizing the lipids around MoS₂; thereby, re-releasing the surface of the sharp knife. The process of physical extraction collaborated with chemical oxidation not only precisely positions the cell membrane but also allows for continuous sterilization. This work digs into the mechanism of anaerobic bacterial sterilization, which sheds significant light on biological analysis, antibacterial, cancer therapy, and anti microbiologically influenced corrosion.

开发用于杀死厌氧菌的有效纳米材料对人类健康和经济发展至关重要。在这里，我们提出了一种新的杀菌机制，其理论计算与实验结果非常吻合。_{MoS 2}纳米片的“毒箭头”能够从细胞膜中强力提取脂质。基于密度泛函计算，由于MoS ₂中的S空位与化学底物（过硫酸盐（PMS）和H ₂ O）之间的强吸附能，产生了氧化活性物质（OAS）。这些 OAS 可以看作是无数移动的“纳米杀手”，不断氧化 MoS _{2周围的脂质}; 从而重新释放锋利的刀的表面。物理提取过程与化学氧化相结合，不仅可以精确定位细胞膜，还可以进行连续灭菌。这项工作深入研究了厌氧细菌杀菌的机制，为生物分析、抗菌、癌症治疗和抗微生物腐蚀等方面提供了重要的启示。