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

• Published in: Applied surface science Vol. 591; p. 153167
• Main Authors: Wang, Miaolin, Zhou, Qu, Zeng, Wen
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.07.2022
• Subjects: Adsorption properties; DFT; MoTe2; Ni-doping; SF6 decomposition gases; Adsorption properties; DFT; Ni-doping; SF6 decomposition gases; MoTe2
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2022.153167

The influence of Ni atoms doping on the structure parameters and electronic properties of MoTe2 monolayer was studied based on DFT calculations. We found Ni doped MoTe2 monolayer exhibits excellent adsorption capacity to SF6 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 MoTe2 monolayer was discussed in detail.•The adsorption performances of MoTe2 monolayer to SF6 decomposition gases in GIS gas cell such as H2S, SO2, SOF2, SO2F2 were discussed in detail.•The excellent adsorption performances of Ni doped MoTe2 monolayer to SF6 decomposition gases in GIS gas cell such as H2S, SO2, SOF2, SO2F2 were discussed in detail. It is significant to probe SF6 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 MoTe2 (Ni-MoTe2) on SF6 decomposition gas products H2S, SO2, SOF2 and SO2F2 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-MoTe2 monolayer has better adsorption performance than intrinsic MoTe2 for SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2). 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-MoTe2 produced strong interactions that could enhance the adsorption performance of gas detection. As a result, Ni-MoTe2 monolayer gas sensor may be recommended for SF6 decomposition gas detection in GIS gas cell.