Theoretical screening into Ru-doped MoS<sub>2</sub> monolayer as a promising gas sensor upon SO<sub>2</sub> and SOF<sub>2</sub> in SF<sub>6</sub> insulation devices
Guozhi Zhang, Zengting Wang, Xiaoxing Zhang
Abstract
In this article, we based on the first-principles theory explore the sensing and adsorption behaviors of Ru-doped MoS2 (Ru-MoS2) monolayer upon two main decomposed gases in the SF6 insulation device, namely SO2 and SOF2. The simulation results show that the of SO2 adsorption system is calculated as −1.20 eV, indicating that this system is classified as chemisorption, while the of SOF2 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-MoS2 monolayer upon gas adsorption. Furthermore, the recovery time for two species at various temperatures shows that Ru-MoS2 monolayer is a potential sensing material on detecting SO2 and manifests the excellent and recyclable performance on scavenging SOF2 due to its weaker binding force. Apart from that, the frontier molecular orbital theory provides the basic sensing mechanism of the Ru-MoS2 monolayer as a resistance-type sensor upon two typical gases, which is quite essential to promote the steady operation of the power system.Highlights Geometric structure and electronic behaviour of Ru-doped MoS2 monolayer are studiedExpound the sensing mechanism of Ru–MoS2 monolayer upon SO2 and SOF2Explore the recovery property of Ru–MoS2 monolayer toward SO2 and SOF2Analyse the conductivity change of isolated and gas adsorbed Ru–MoS2 surface by using the frontier molecular orbital theory.