Theoretical study on adsorption of SF6 decomposition gas in GIS gas cell based on intrinsic and Ni-doped MoTe2 monolayer.

The influence of Ni atoms doping on the structure parameters and electronic properties of MoTe 2 monolayer was studied based on DFT calculations. We found Ni doped MoTe 2 monolayer exhibits excellent adsorption capacity to SF 6 decomposition gases in GIS cell and the processes of absorption both are chemical. [Display omitted] • The effect of Ni dopant on structural and electronic properties of MoTe 2 monolayer was discussed in detail. • The adsorption performances of MoTe 2 monolayer to SF 6 decomposition gases in GIS gas cell such as H 2 S, SO 2 , SOF 2 , SO 2 F 2 were discussed in detail. • The excellent adsorption performances of Ni doped MoTe 2 monolayer to SF 6 decomposition gases in GIS gas cell such as H 2 S, SO 2 , SOF 2 , SO 2 F 2 were discussed in detail. It is significant to probe SF 6 decomposition gas product to determine the type of faults in Gas-insulated substations (GIS). In the text, the adsorption features of intrinsic and Ni doped MoTe 2 (Ni-MoTe 2) on SF 6 decomposition gas products H 2 S, SO 2 , SOF 2 and SO 2 F 2 in GIS gas cell were investigated according to density functional theory (DFT). The adsorption parameters, energy band structure (BS) and density of states (DOS) of the adsorption structures were obtained as well as analyzed. The findings show that the Ni-MoTe 2 monolayer has better adsorption performance than intrinsic MoTe 2 for SF 6 decomposition gases (H 2 S, SO 2 , SOF 2 and SO 2 F 2). The larger adsorption energy and more charge transfer amount were noticed by the comparative analysis, demonstrating that the chemisorption between these four gas molecules and Ni-MoTe 2 produced strong interactions that could enhance the adsorption performance of gas detection. As a result, Ni-MoTe 2 monolayer gas sensor may be recommended for SF 6 decomposition gas detection in GIS gas cell. [ABSTRACT FROM AUTHOR]