Sc doped WSe2 monolayer: a candidate for enhanced adsorption and detection of SF6 decomposition gases

The fault type of GIS during running is related to the decomposition of the insulating gas SF6. In this paper, the adsorption behavior of three representative gases (SO2, SOF2, and SO2F2) decomposed by SF6 under unfavorable conditions at high temperature on the surface of Sc-doped WSe2 monolayers was discussed based on density functional theory. Adsorption systems of three target gases on Sc-WSe2 were developed, and the structural parameters, density of states and frontier molecular orbitals were calculated. The results show that the adsorption performance of target gases on Sc-WSe2 is better than that on intrinsic WSe2, indicating that the effectiveness of utilizing Sc atoms for modification. The strong interaction between WSe2 monolayers embedded with Sc atoms and gases confirmed the stability of the system in complex environments. Our findings are of great significance in the construction of atomically modified WSe2 gas sensors for detecting SF6 decomposition gases. (c) 2022 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).