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Chemisorption of metallic radionuclides on a monolayer MoS2 nanosheet

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Abstract

In the process of developing nuclear energy, removing radioactive waste in the environment is a challenging problem that human beings have to face. The main work of this paper is to investigate the mechanism of the interaction between metallic radionuclides (Cs, Sr, and Ba) and a monolayer MoS2 nanosheet, and the work is completed by using the first principles calculation method. The results show that all of the three kinds of metallic radionuclides can be chemisorbed on the monolayer MoS2 nanosheet. The optimum adsorption site for the metallic radionuclides adsorbed on the monolayer MoS2 is TMo (top of the Mo atom), because the metallic radionuclides can interact with the three nearest S atoms when the metallic radionuclides are at the TMo site. The chemisorption strength of the metallic radionuclides on the monolayer MoS2 is Ba > Sr > Cs. The mechanism of the chemisorption is explored by using the total charge transfer, density of states, and electron density difference. The final analysis shows that the s orbital of S atoms plays an important role in the chemisorption.

Graphical abstract: Chemisorption of metallic radionuclides on a monolayer MoS2 nanosheet

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Publication details

The article was received on 23 Jun 2018, accepted on 23 Aug 2018 and first published on 10 Sep 2018


Article type: Paper
DOI: 10.1039/C8NA00057C
Citation: Nanoscale Adv., 2019, Advance Article
  • Open access: Creative Commons BY-NC license
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    Chemisorption of metallic radionuclides on a monolayer MoS2 nanosheet

    Z. Zhang, Q. Zhao, M. Huang, X. Zhang and X. Ouyang, Nanoscale Adv., 2019, Advance Article , DOI: 10.1039/C8NA00057C

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