Adsorption and gas sensing properties of Pdn(n=1–3) cluster-modified PtSe2 on transformer fault characterizing gases under biaxial strain and electric field

In this study, the adsorption behavior of three DGA gases (C2H2, C2H4, and CO) on monolayers of PtSe2 doped with metal clusters Pdn(n=1–3) was investigated using density-functional theory (DFT). The critical influence of the Pd clusters on the sensitivity of PtSe2 gas is revealed by in-depth analysis of the geometrical structure of the adsorption system, DCD, ELF, DOS and band gap. The results show that the detection performance of intrinsic PtSe2 monolayer is poor. However, the doping of Pdn(n=1–3) fundamentally changes the adsorption behavior of PtSe2 on C2H2 and C2H4 from an adsorptive to an exothermic reaction, and endows it with excellent adsorption, desorption, and gas sensitivity properties. In addition, the introduction of external electric field and biaxial strain can significantly change the charge transfer, band gap, and adsorption energy of each adsorption system, which suggests that the Pdn(n=1–3)-PtSe2 monolayer has excellent tunability and can be strain-modulated for gas detection. [Display omitted] •Pdn(n=1-3)-doped clusters significantly enhance the adsorption capacity and stability of PtSe2 for DGA gases.•Pdn(n=1-3)-PtSe2 monolayers are highly sensitive materials that enable efficient detection of a gas in a specific range.•Biaxial strain and electric field can change the adsorption energy and energy band gap of the Pdn(n=1-3)-PtSe2 system.•Pdn(n=1-3)-PtSe2 is suitable for a wide range of operating temperatures while maintaining high selectivity.