Density function theory study of TM (Pt,Pd,Ag) decorated ZrSSe for SF6 decomposition products

Abstract

The detection of the main decomposition products of SF6 can effectively prevent the failure of GIS. In this work, three metals (Pt, Pd, and Ag) doped on ZrSSe monolayer are used to detect three gases of SF6 decomposition, namely SO2, H2S, and SO2F2. The results obtained through systematic analysis show that metals tend to be doped on the S surface of ZrSSe, and the gases adsorption systems of the original ZrSSe are all physical adsorption. After metals doping, SO2 and H2S are chemically adsorbed, and SO2F2 gas systems are still weakly physically adsorbed, and the same results as above can be obtained from DCD and DOS analysis. In terms of recovery time, the time of the SO2F2 adsorption systems is extremely short, indicating that the modified monolayer formed on ZrSSe doped with three metals is not suitable as a material for detecting SO2F2 gas, the gases can be detached from the substrate by changing the temperature. This research provides a theoretical basis for ZrSSe materials in gas sensors.