How to remove radionuclides from the radioactive wastewater quickly and efficiently is of great significance for mitigating the adverse effects of nuclear accident. Our previous researches have shown that metallic radionuclides (Cs⁺, Sr²⁺, and Ba²⁺) can be chemisorbed on monolayer 2H-MoS₂. To enhance the adsorption capacity of the monolayer 2H-MoS₂ to the metallic radionuclides, the effects of phase, strain, pressure, vacancy, and doping on the adsorption of the metallic radionuclides on the monolayer 2H-MoS₂ were investigated by using the first principles calculation method in this paper. The calculation results show that the adsorption energy of the metallic radionuclides on the monolayer 2H-MoS₂ is decreased by phase, strain, vacancy, and doping, while the pressure has little effect on the adsorption energy. The adsorption energy change indicates that the adsorption of the metallic radionuclides on the monolayer 2H-MoS₂ is enhanced by phase, strain, vacancy, and doping. The adsorption energy change is mainly contributed by the electron structure change, which caused by phase, strain, vacancy, and doping. Especially, the change of charge transfer between the metallic radionuclides and their nearest atoms on the monolayer 2H-MoS₂ is a very critical factor.

中文翻译：

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相，应变，压力，空位和掺杂对单层2H-MoS 2上金属放射性核素吸附的影响

如何快速有效地从放射性废水中去除放射性核素，对于减轻核事故的不利影响具有重要意义。我们以前的研究表明，金属放射性核素（Cs ⁺，Sr ²⁺和Ba ²⁺）可以化学吸附在单层2H-MoS _2上。为了增强单层2H-MoS ₂对金属放射性核素的吸附能力，相，应变，压力，空位和掺杂对单层2H-MoS ₂上金属放射性核素的吸附的影响本文采用第一种原理计算方法进行了研究。计算结果表明，金属核素在单层2H-MoS ₂上的吸附能因相，应变，空位和掺杂而降低，而压力对吸附能的影响很小。吸附能的变化表明，通过相，应变，空位和掺杂增强了金属放射性核素在单层2H-MoS ₂上的吸附。吸附能的变化主要是由于相，应变，空位和掺杂引起的电子结构变化。尤其是，金属放射性核素与其在单分子层2H-MoS ₂上最接近的原子之间的电荷转移变化是非常关键的因素。