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SF 6 is widely used in insulation and arc extinguishing due to its excellent insulation performance. The detection of its decomposed gases can help us to effectively identify the types of internal malfunctions in gas-insulated switchgear (GIS). Based on the Density functional theory (DFT), the adsorption performance of intrinsic MoTe 2 and Sc-doped MoTe 2 (Sc-MoTe 2) on four gases (SO 2 , H 2 S, SO 2 F 2 , SOF 2) from SF 6 decomposition were studied in this paper. The calculation results indicate that the intrinsic MoTe 2 monolayers have weak adsorption capacity and low adsorption energy (E ad) for SF 6 decomposition gas products, which are all physical adsorption and with small transfer charge. However, the adsorption ability of MoTe 2 monolayer film to SF 6 decomposition gas products is significantly enhanced after doping the Sc atom. The adsorption energy is changed into chemical adsorption, and the amount of transferred charge in the adsorption process is significantly increased. Therefore, the adsorption performance of Sc-MoTe 2 for four gas products (SO 2 , H 2 S, SO 2 F 2 , SOF 2) from SF 6 decomposition are obviously superior to intrinsic MoTe 2. The results are helpful to further explain the sensing mechanism of gases in MoTe 2 , and establish a foundation for the sensor based on MoTe 2 to detect SF 6 decomposition gases. [Display omitted] • The effect of Sc dopant on structural and electronic properties of MoTe 2 monolayer were discussed. • The adsorption performances of intrinsic MoTe 2 monolayer to SF 6 decompositions SO 2 , H 2 S, SO 2 F 2 , SOF 2 are discussed. • The excellent adsorption performances of Sc-doped MoTe 2 monolayer to SO 2 , H 2 S, SO 2 F 2 , SOF 2 are discussed in detail. [ABSTRACT FROM AUTHOR]

In this paper, the adsorption performances for HCN upon pure and metal (Fe, Ag, Au, As and Mo) doped WSe 2 monolayers are analyzed on the ground of the density functional theory (DFT) and the best sites of doping are assumed. The adsorption performance of intrinsic WSe 2 , Fe-WSe 2 , Ag-WSe 2 , Au-WSe 2 and Mo-WSe 2 to HCN molecule were simulated according to the charge transfer, DOS and molecular orbital. The results manifest that all metal (Fe, Ag, Au, As and Mo) doped WSe 2 monolayers have better adsorption properties for HCN. Nevertheless, occurrence of chemisorption only exists in HCN/Mo-WSe 2 system, indicating this system might be candidate materials for the adsorption of HCN. Besides, after adsorption, the conductivity of all systems changes a lot, meaning that monitoring conductivity change of all systems above could be a method to sensing HCN. Thus, all metal (Fe, Ag, Au, As and Mo) doped WSe 2 could be favorable materials for HCN detection. [Display omitted] • The structural and electronic properties of Ag, As, Au, Fe and Mo doped WSe 2 monolayer were discussed in detail. • The adsorption properties of HCN on intrinsic and doped WSe2 monolayers were explored. [ABSTRACT FROM AUTHOR]