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 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.