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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 (<i>E</i>_ads), geometric parameters, the shortest distance between gas and substrate (<i>d</i>_sub/gas), density of states (DOS), electron localization function (ELF), charge density difference (CDD), band structure, band gap energy change rate (Δ<i>E</i>_g), and sensitivity (<i>S</i>) 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.