Chemisorption of metallic radionuclides on a monolayer MoS2 nanosheet

Zheng Zhang; Qiang Zhao; Mei Huang; Xiaodong Zhang; Xiaoping Ouyang

doi:10.1039/c8na00057c

Chemisorption of metallic radionuclides on a monolayer MoS₂ nanosheet

Nanoscale Adv. 2018 Sep 10;1(1):114-121. doi: 10.1039/c8na00057c. eCollection 2019 Jan 15.

Authors

Zheng Zhang^{1

2}, Qiang Zhao^{1

2}, Mei Huang^{1

2}, Xiaodong Zhang^{1

2}, Xiaoping Ouyang^{1

3

4}

Affiliations

¹ Beijing Key Laboratory of Passive Safety Technology for Nuclear Energy, North China Electric Power University Beijing 102206 People's Republic of China qzhao@ncepu.edu.cn.
² School of Nuclear Science and Engineering, North China Electric Power University Beijing 102206 People's Republic of China.
³ Northwest Institute of Nuclear Technology Xi'an 710024 People's Republic of China.
⁴ School of Materials Science and Engineering, Xiangtan University Xiangtan 411105 People's Republic of China.

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 T_Mo (top of the Mo atom), because the metallic radionuclides can interact with the three nearest S atoms when the metallic radionuclides are at the T_Mo 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.