The breakdown of the insulating gas SF6 causes the Gas-Insulated Switchgear (GIS) fault type to occur during high-voltage power operation putting the power system's safety in threat. The adsorption behaviour and sensitivity of five gases (H2S, SO2, SO2F2, SOF2 and HF) dissolved by SF6 on PdSe2 monolayers is explored using Density Functional Theory (DFT) in this work. Perdew-Burke-Ernzerhof (PBE) within a Generalised Gradient Approximation (GGA) was employed for the computational investigation. PdSe2 monolayer and SF6 decomposition gas adsorbed PdSe2 are built and optimized to get the most stable structures. The adsorption energy (Ead), charge transfer (QT), bandgap (Eg), Density of States (DOS), Work Function (WF), Sensitivity (S), and recovery time (τ) were computed to investigate the adsorption mechanism of PdSe2 monolayer to SF6 decomposition gas. The computation revealed that the SO2 and H2S adsorption systems have the highest adsorption energy of − 0.51 eV and − 0.52 eV respectively. The SO2F2 adsorption system has the weakest adsorption energy of − 0.44 eV. The findings show that PdSe2 systems have improved sensing performance for SO2 and H2S gas. The PdSe2 monolayer exhibits better sensitivity and a stable desorption time. The PdSe2 monolayer for SO2 and H2S detection shows high sensitivity, attaining 91.89% and 85.53%, respectively. This research establishes the groundwork for the development of PdSe2 monolayer adsorbents for use in SF6-insulated equipment.