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Theoretical study of SF6 decomposition on the MoS2 monolayer doped with Ag, Ni, Au, Pt: a first-principles study

  • Zhaolun Cui
  • Xiaoxing ZhangEmail author
  • Yi Li
  • Dachang Chen
  • Yalong Li
  • Hanyan Xiao


SF6 as a greenhouse gas, how to efficiently decompose it becomes a hotpot in the environmental field. Based on the first-principles calculations, this paper studied the interaction mechanism of SF6 gas molecules on transition metal (TM) doped MoS2 surface. The adsorption energy, energy barrier, charge transfer, density of states and electron density difference have been discussed. The results show that TM doping can enhance the interaction of MoS2 surface with SF6 molecules compared to undoped MoS2. Among the four (Au, Pt, Ag, Ni) doping conditions, the adsorption energies of SF6 molecules in the Au–MoS2 and Pt–MoS2 systems were 0.306 eV and 0.249 eV, the charge transfer process was weak, and the SF6 molecule did not change significantly. In the Ag–MoS2 and Ni–MoS2 systems, the adsorption energies reached 0.464 eV and 0.473 eV, and the DOS and differential charge analysis show that there were strong charge transfer process and electron orbital interaction between SF6 and MoS2. The decomposition energy barriers of SF6 on Ag–MoS2 and Ni–MoS2 surface were 0.696 eV and 0.432 eV, respectively. The S–F bonds were obviously elongated. The results show that Ag–MoS2 and Ni–MoS2 have catalytic potentials for the decomposition of SF6.


SF6 MoS2 Transition metal Adsorption First-principles calculation 



This study is funded by National Natural Science Foundation of China (NSFC, Funding Number is 51777144) and State Grid Corporation Science and Technology Project (Funding Number is SGHB0000KXJS1800554).


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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of Electrical EngineeringWuhan UniversityWuhanChina
  2. 2.Electric Power Research InstituteState Grid Jiangsu Electric Power Co., LtdNanjingChina

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