Selective detection of SO2 in SF6 insulation devices by Rh-doped HfSe2 monolayer: a first-principles study

Abstract

Sensing SF6 decomposed species is an effective approach to evaluate the operation status of insulation devices. In this paper, we reported a novel nanomaterial, Rh-doped HfSe2 (Rh–HfSe2) monolayer, as a promising media to realize the selective and sensitive detection of SO2 based on the first-principles theory. Our calculations indicated that Rh–HfSe2 monolayer shows a good performance for SO2 adsorption, while it behaves inactive for SOF2 or SO2F2 adsorption. This allows its further exploration as a specific SO2 sensor in SF6 insulation devices. The electron deformation density (EDD) and density of state (DOS) are also adopted to analyze the electronic behavior of Rh–HfSe2 monolayer during gas adsorption. The frontier molecular orbital theory is carried out to understand the sensing mechanism of our proposed material towards SO2 molecule. So, this work steps forward to carry out our final aim of assembling a sensor array and fulfilling the selective detection of different SF6 decomposed species, which can provide significant guidance for the future trail research.