Adsorption and sensing properties of TiO2-modified MoSe2 monolayer for SF6 decomposition components based on the first-principles

Abstract

As crucial components in power systems, SF6 gas-insulated equipment inevitably develops insulation defects and faults over long-term operation, leading to the decomposition of SF6 gas. Therefore, detecting SF6 decomposition components is essential for assessing the operational status of SF6 gas-insulated equipment and ensuring the safe and stable operation of power systems. Based on first principles, the modification mechanism of TiO2 on MoSe2 was explored, and optimal adsorption models for gases SO2, H2S, SOF2, and SO2F2 on this composite material were established. The adsorption characteristics of each system were analyzed through parameters such as adsorption energy, adsorption distance, charge transfer, electron density difference, and density of states, and the sensing properties of the systems were discussed using parameters including changes in frontier molecular orbitals, desorption time, and sensitivity. The results indicate that TiO2–MoSe2 has difficulty capturing SO2F2, but exhibits chemisorption for SO2, H2S, and SOF2 with adsorption energies of −1.25 eV, −0.99 eV, and −3.40 eV, respectively. Upon adsorption of SO2, TiO2–MoSe2 shows a significant change in electrical conductivity, a desorption time of 4.51 s (at 498 K), and a strong sensitivity response. However, the response to H2S is relatively weak, with lower sensitivity. Therefore, this material is suitable for detecting SO2 but not H2S. TiO2–MoSe2 demonstrates a significant response and excellent sensitivity to SOF2; however, the adsorption process lacks repeatability. Therefore, it can be used as a disposable gas sensor or solid adsorbent for SOF2 detection. The results of this study provide theoretical support for the application of MoSe2-based sensors in the monitoring and fault diagnosis of SF6 gas-insulated equipment.