Volume 6 Issue 5
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Zheng Zhang, Kai Chen, Qiang Zhao, Mei Huang, Xiaoping Ouyang. Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide. Green Energy&Environment, 2021, 6(5): 751-758. doi: 10.1016/j.gee.2020.06.019
Citation: Zheng Zhang, Kai Chen, Qiang Zhao, Mei Huang, Xiaoping Ouyang. Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide. Green Energy&Environment, 2021, 6(5): 751-758. doi: 10.1016/j.gee.2020.06.019
shu

Comparative adsorption of heavy metal ions in wastewater on monolayer molybdenum disulfide

doi: 10.1016/j.gee.2020.06.019

  • a. Beijing Key Laboratory of Passive Safety Technology for Nuclear Energy, North China Electric Power University, Beijing, 102206, China;

  • b. School of Nuclear Science and Engineering, North China Electric Power University, Beijing, 102206, China;

  • c. Northwest Institute of Nuclear Technology, Xi'an, 710024, China;

  • d. School of Materials Science and Engineering, Xiangtan University, Xiangtan, 411105, China

Funds:

This work was supported by the Joint Funds of the National Natural Science Foundation of China (Grant No. U1967212), the National Science and Technology Major Project of China (Grant No. 2019XS06004009), and the Fundamental Research Funds for the Central Universities (Grant No. 2018ZD10).

  • Received date 09 December 2019, Accepted date 22 June 2020, RevRecd date 19 June 2020, Publish date 31 October 2021,
    Abstract

  • To maximize the potential of monolayer molybdenum disulfide (MoS2) sheet in the disposal of heavy metal ions in wastewater, we compared the adsorption of several common heavy metal ions (including Cr3+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+, and Pb2+) in wastewater on the monolayer MoS2 sheet through first-principles calculation. Our simulation results show that the monolayer MoS2 sheet is a potential heavy metal adsorption material because of the attractive interaction between them. The most negative adsorption energy determines that the TMo site is the most stable adsorption site for the heavy metal ions. The attractive interaction is considered as chemical adsorption, and it is closely related to charge transfer. The orbital hybridization between S p and heavy metal ions p and d states electrons contributes to the adsorption, except the orbital hybridization between S p and Pb p states electrons contributes to the Pb2+ adsorption. All the results show that the monolayer MoS2 sheet is most suitable for removing Ni2+ and Cr3+ ions from wastewater, followed by Cu2+ and Pb2+. For the ions Cd2+, Zn2+, and Hg2+, its adsorption strength remains to be improved.

     

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