Adsorption of SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2) on Sc-doped MoS2 surface: A DFT study.

In this paper, the adsorption behavior of SF 6 decomposition gases (H 2 S, SO 2 , SOF 2 and SO 2 F 2) on intrinsic MoS 2 and Sc-MoS 2 monolayers was discussed based on DFT methods. Sc-MoS 2 undergoes strong chemisorption for target gases, accompanied by drastic changes in the adsorption structure and a large amount of charge transfer. The results show that Sc-doping improves the adsorption effect of H 2 S, SO 2 , SOF 2 , SO 2 F 2 on the surface of MoS 2. [Display omitted] • The adsorption of Sc doped MoS 2 to SF 6 characteristic decomposition gases was calculated for the first time. • Sc-MoS 2 monolayer exhibits ideal adsorption and sensing properties for four target gases. • The adsorption effect of Sc-MoS 2 is in the following order: SO 2 F 2 > SOF 2 > SO 2 > H 2 S. • The research results provide guidance for the preparation of Sc-MoS 2 sensors for detecting SF 6 decomposition gases. By detecting the decomposition gases of sulfur hexafluoride (SF 6), the type of internal fault of gas insulated switchgear (GIS) can be determined. In this paper, the scandium atom doped molybdenum sulfide material (Sc-MoS 2) was proposed, and the adsorption behaviors of four typical SF 6 decomposing gases (H 2 S, SO 2 , SOF 2 , SO 2 F 2) on the surfaces of intrinsic MoS 2 and Sc-MoS 2 are studied based on density functional theory (DFT) method. The adsorption models were established to calculate the electronic properties and adsorption parameters of the adsorption systems. The results show that Sc-MoS 2 has excellent adsorption properties for SO 2 , SOF 2 and SO 2 F 2 , but weak adsorption for H 2 S. Moreover, the adsorption effect for target gases was obviously enhanced by the introduction of Sc atom as the active center of the system. The findings are beneficial to refine the gas sensing mechanism of MoS 2 materials and lay a foundation for SF 6 decomposition gases detection based on MoS 2 sensors. [ABSTRACT FROM AUTHOR]