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In this article, we based on the first-principles theory explore the sensing and adsorption behaviors of Ru-doped MoS 2  (Ru-MoS 2 ) monolayer upon two main decomposed gases in the SF 6  insulation device, namely SO 2  and SOF 2 . The simulation results show that the of SO 2  adsorption system is calculated as −1.20 eV, indicating that this system is classified as chemisorption, while the of SOF 2  adsorption system is obtained as −0.61 eV, implying the physisorption nature. BS and DOS analysis further demonstrates the adsorption performance in two systems and expounds the electronic behavior of Ru-MoS 2  monolayer upon gas adsorption. Furthermore, the recovery time for two species at various temperatures shows that Ru-MoS 2  monolayer is a potential sensing material on detecting SO 2  and manifests the excellent and recyclable performance on scavenging SOF 2  due to its weaker binding force. Apart from that, the frontier molecular orbital theory provides the basic sensing mechanism of the Ru-MoS 2  monolayer as a resistance-type sensor upon two typical gases, which is quite essential to promote the steady operation of the power system. HighlightsGeometric structure and electronic behaviour of Ru-doped MoS 2  monolayer are studiedExpound the sensing mechanism of Ru–MoS 2  monolayer upon SO 2  and SOF 2Explore the recovery property of Ru–MoS 2  monolayer toward SO 2  and SOF 2Analyse the conductivity change of isolated and gas adsorbed Ru–MoS 2  surface by using the frontier molecular orbital theory. Geometric structure and electronic behaviour of Ru-doped MoS 2  monolayer are studied Expound the sensing mechanism of Ru–MoS 2  monolayer upon SO 2  and SOF 2 Explore the recovery property of Ru–MoS 2  monolayer toward SO 2  and SOF 2 Analyse the conductivity change of isolated and gas adsorbed Ru–MoS 2  surface by using the frontier molecular orbital theory.

Theoretical screening into Ru-doped MoS 2 monolayer as a promising gas sensor upon SO 2 and SOF 2 in SF 6 insulation devices