DFT Study of Metal (Ag, Au, Pt)-Modified SnS₂ for Adsorption of SF₆ Decomposition Gases in Gas-Insulated Switchgear

Abstract

In this study, the gas-sensitive response of metal (Ag, Au, Pt)-modified SnS 2 toward SF 6 decomposition gases (SOF 2 , SO 2 F 2 , SO 2 , H 2 S) in gas-insulated switchgear was studied by analyzing the adsorption structure, band structure, charge transfer, and density of states based on density functional theory. The results show that the adsorption of the four target gases on pristine SnS 2 belongs to weak physical adsorption. Compared with the pristine SnS 2 , the adsorption energy of the transition metal atom-modified SnS 2 monolayer has been improved to a certain extent and the adsorption capacity of these four gases on the transition metal atommodified SnS 2 monolayer has obviously improved. Moreover, the recovery time of Ag-SnS 2 /SOF 2 , Ag-SnS 2 /SO 2 F 2 , Au-SnS 2 /SOF 2 , Au-SnS 2 /SO 2 F 2 , and Pt-SnS 2 /SO 2 F 2 is too short, indicating that these conditions have poor adsorption capacity and sensitivity to SF 6 decomposition gases and are not suitable as detection materials for these gases. According to the different changes in conductivity during adsorption, it provides a feasible solution to detect each SF 6 decomposition gas. This theoretical study effectively explained the adsorption and sensing properties between the metal-modified monolayers and gases.

Adsorption of LIBs Thermal Runaway Gases on TM-Decorated HfS2 Surface: A DFT Study

“…The binding energy formula is as follows: , E b = E normalTM @ normalHfS 2 − E TM − E normalHfS 2 where E TM@HfS2 , E TM , and E HfS2 represent the energies of the TM-decorated HfS 2 monolayer, a TM(Co/Rh/Ir) atom, and an HfS 2 monolayer, respectively. The adsorption energy is used to represent the adsorption strength of different gases on the substrate, so the adsorption energy formula is as follows: , E a = E normalgas / normalsubstrate − E gas − E substrate where E gas/substrate , E gas , and E substrate represent the energy of the substrate with adsorbed gas molecules, gas molecules, and substrate, respectively. The substrates here include a Co@HfS 2 monolayer, Rh@HfS 2 monolayer, and Ir-HfS 2 monolayer, respectively.…”