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

Abstract

Based on density functional theory (DFT), the effect of Pd3 cluster modification on the surface properties of PtSe2 monolayer and the gas sensitive detection performance of PtSe2/Pd3–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 Pd3 cluster exhibit stable modified structure on monolayer PtSe2, the adsorption capacity of Pd3–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 Pd3–PtSe2 has strong chemical interaction and high sensitivity to SO2, H2S, and SO2F2 gas molecules. Pd3–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 Pd3–PtSe2 for SO2F2 is only 10.7 s, which can be repeated for a long time. These analyses illustrate the potential application of Pd3–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.