Adsorption and Sensing of SF(6) Decomposition Products by a Pd-Doped MoTe(2) Monolayer: A First-Principles Study

[Image: see text] The detection of sulfur hexafluoride (SF(6)) decomposition components has become one of the best ways to diagnose early latent insulation faults in gas-insulated equipment, which can effectively prevent sudden accidents by identifying such faults. In this paper, we by first-principles theory investigated the adsorption and sensing behaviors of four typical SF(6) decomposition components (H(2)S, SO(2), SOF(2), and SO(2)F(2)) on the pristine Pd-doped MoTe(2) monolayer. The adsorption energy, work function, recovery time, charge density difference, density of state, and band structure of the adsorption structures are obtained as well as analyzed. The results indicate that the Pd dopant prefers to be trapped at the T(Mo) site, with a binding energy of −2.25 eV. The Pd-MoTe(2) chemisorbs the remaining gases except SO(2)xF(2), with the adsorption capacity ranking as SOF(2) > SO(2) > H(2)S. The adsorption of gas molecules reduces the bandgap of Pd-MoTe(2), thereby increasing conductivity. On the other hand, the recovery time of the Pd-MoTe(2) monolayer material at a temperature of 398 K demonstrates its excellent gas desorption performance toward four decomposition gases. The research results provide a theoretical basis for Pd-MoTe(2) to detect SF(6) decomposition components, thus, promoting the stable operation of the power system.