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In the post-epidemic era, industrial production has gradually recovered, and the attendant air pollution problem has attracted much attention. In this study, the Zr-doped h-BN monolayer (Zr-BN) is proposed as a new gas sensor for air pollution. Based on density functional theory (DFT), we calculated and compared the adsorption energies (Eads), geometric parameters, the shortest distance between gas and substrate (dsub/gas), density of states (DOS), electron localization function (ELF), charge density difference (CDD), band structure, band gap energy change rate (ΔEg), and sensitivity (S) of Zr-BN adsorption systems (SO2F2, SOF2, SO2, NO, and CO2 adsorption systems). The results show that Zr-BN had strong adsorption and high sensitivity to the above-mentioned polluted gases, and the sensitivity was in the order of SOF2 > SO2F2 > CO2 > SO2 > NO. Therefore, this study provides a theoretical basis for the preparation of Zr-BN gas sensors and provides new ideas and methods for the development of other gas sensors.

SF6 is a common insulating medium of gas-insulated switchgear (GIS). However, it is inevitable that SF6 will be decomposed due to partial discharge (PD) in GIS, which will cause hidden dangers to the safe and stable operation of equipment. Based on the DFT method, the two-dimensional nano-composite As-doped h-BN (As-BN) monolayer was proposed. By modeling and calculating, the ability of an As-BN monolayer as a specific sensor for SO2F2 (compared with an H2O adsorption system and CO2 adsorption system) was evaluated by parameters such as the binding energy (Eb), adsorption energy (Eads), transfer charge (ΔQ), geometric structure parameters, the total density of states (TDOS), band structure, charge difference density (CDD), electron localization function (ELF), sensitivity (S), and recovery time (τ). The results showed that an As-BN monolayer showed strong adsorption specificity, high sensitivity, and short recovery time for SO2F2 gas molecules. Therefore, the As-BN monolayer sensor has great application potential in the detection of SF6 decomposition gases.