Pd, Rh-decorated Se-vacancy MoSe2 monolayer: A promising candidate for sensing and detecting SO2F2, SOF2, H2S and SO2

Owing to the decomposition gases created by the breakdown of insulation gas induced by partial discharge poses a major threat to high-voltage insulation equipment and human health, real-time and accurate online monitoring of SF6 decomposition species is critical and indispensable. In this paper, utilizing density functional theory a gas-sensitive material based on transition metal (Pd, Rh) doped with S-vacancy MoSe2 monolayer is proposed to accomplish accurate detection of the target gases (SO2F2, SOF2, SO2 and H2S). The modification process implies that the transition metal (Pd, Rh) utilized as dopants act as electron acceptors (-0.068 e and -0.086 e) as well as retaining an effective theoretical recovery time under specific high temperature. Meanwhile, the decoration of Pd and Rh can greatly affect the electron transmission function and electron occupancy, which reduces the band gap and enhances the adsorption properties of Se-vacancy MoSe2 monolayer. Calculated results illustrate that the S-vacancy MoSe2 monolayer modified with Pd and Rh exhibits excellent adsorption properties for SF6 decomposition species, especially for SO2 (adsorption energy of -1.348 eV and -1.665 eV). This research can aid in the development of innovative surface-modified sensing materials for the detection of SF6-based electrical equipment in high-voltage insulated equipment and power systems.