Abstract
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.
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This work was supported by the National Science and Technology Major Project of China (Grant No. 2019XS06004009), the Fundamental Research Funds for the Central Universities (Grant No. 2018ZD10), and the Beijing Natural Science Foundation (Grant No. 1192016).
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Zhang, Z., Zhao, Q., Chen, K. et al. Effects of phase, strain, pressure, vacancy, and doping on the adsorption of metallic radionuclides on monolayer 2H-MoS2. Adsorption 26, 521–535 (2020). https://doi.org/10.1007/s10450-020-00216-5
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DOI: https://doi.org/10.1007/s10450-020-00216-5