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This study using the first-principles theory investigates the geometric and electronic properties of Cu-decorated NiS 2  (Cu–NiS 2 ) monolayer, and the adsorption and sensing performance of Cu–NiS 2  monolayer upon five C 5 F 10 O decomposed species, in order to explore its potential to evaluate the operation status of C 5 F 10 O-based insulation devices. It is found that the Cu atom prefers to be trapped on the H1 site of the NiS 2  monolayer with the formation energy of −3.09 eV without the cluster issue. The chemisorption is determined in the Cu–NiS 2 /C 2 F 6 O 3  with an adsorption energy of −1.05 eV, while physisorption is identified in the C 3 F 6 , CF 2 O, C 2 F 6  and CF 4  systems. The analyses of electronic property and recovery property reveal the strong potential of Cu–NiS 2  monolayer to be a reusable C 3 F 6  or CF 2 O sensor at room temperature, to be a high-sensitive and one-shot C 2 F 6 O 3  sensor instead and is not suitable for C 2 F 6  and CF 4  sensing due to the low sensitivity. This work is meaningful in terms of proposing novel sensing material for application in the power system to ensure the good operation of C 5 F 10 O-based insulation devices. Research HighlightsCu-decorating behaviours on a pristine NiS 2  monolayer are studied.The sensing mechanisms of Cu–NiS 2  monolayer upon five C5F10O decomposed species are expounded.The sensing potential of Cu–NiS 2  monolayer as a resistance-type gas sensor is explored. Cu-decorating behaviours on a pristine NiS 2  monolayer are studied. The sensing mechanisms of Cu–NiS 2  monolayer upon five C5F10O decomposed species are expounded. The sensing potential of Cu–NiS 2  monolayer as a resistance-type gas sensor is explored.

Adsorptions of C 5 F 10 O decomposed compounds on the Cu-decorated NiS 2 monolayer: a first-principles theory