First Principles Calculation of Gas Sensitive Properties of Pd3-Modified Monolayer PtSe2 to SF6 Decomposition Products

Based on density functional theory (DFT), the effect of Pd-3 cluster modification on the surface properties of PtSe2 monolayer and the gas sensitive detection performance of PtSe2/Pd-3-PtSe2 on sulfur hexafluoride (SF6) decomposition is studied, in terms of the adsorption energy, density of states (DOS), and sensing characteristic. It is found that that the Pd-3 cluster exhibit stable modified structure on monolayer PtSe2, the adsorption capacity of Pd-3-PtSe2 monolayer is the highest, significantly improves the surface activity and sensing performance of PtSe2 monolayer. Further, the large charge transfer, bandgap, and conductivity changes indicate that the monolayer Pd-3-PtSe2 has strong chemical interaction and high sensitivity to SO2, H2S, and SO2F2 gas molecules. Pd-3-PtSe2 can be used as a potential candidate for gas sensors. Finally, the sensing performance analysis of the system shows that the recovery time of Pd-3-PtSe2 for SO2F2 is only 10.7 s, which can be repeated for a long time. These analyses illustrate the potential application of Pd-3-PtSe2 in the detection and removal of harmful gases in gas insulated switch-gear (GIS). The calculations may provide new insights for researchers to explore gas-sensitive materials based on PtSe2.