Effects of phase, strain, pressure, vacancy, and doping on the adsorption of metallic radionuclides on monolayer 2H-MoS₂

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.