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

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.