Adsorption Property of CS2 and COF2 on Nitrogen-Doped Anatase TiO2(101) Surfaces: A DFT Study.

SF6 has been utilized widely as an electrical insulation medium because of its excellent arc extinguishing performance and insulation characteristics. In this paper, the adsorption property of two kinds of key SF6 carbon-containing decomposition components (CS2 and COF2) on nitrogen-doped anatase TiO2(101) (N-TiO2) surfaces was simulated and analyzed based on density functional theory. The results demonstrated that N-TiO2 shows good gas sensitivity toward CS2 with the increase of conductivity but is insensitive toward COF2. In addition, the gas-sensing property of CS2 on N-TiO2 is stronger than that of COF2. This work provides the theoretical information on such a gas-sensitive material for key SF6 carbon-containing decomposition components, supporting its utilization as a chemical sensor applied in condition monitoring and defect diagnosis in SF6 gas-insulated equipment based on decomposition component analysis.