The toxic gas molecules (TGMs) emitted from coal burning have caused great damage to environment and people’s health, so it is urgent to design effective gas sensors to detect and remove TGMs. In this work, two-dimensional metalloporphyrin porous grid nanosheets (MPP-Grids) with transition metal atom center (M = Fe, Co and Zn) were predicted to be stable structures with sufficient and high-density active sites, which could adsorb and detect toxic gases. Based on density functional theory, the bonding characteristics, temperature effect, electronic and magnetic properties of MPP-Grids adsorbed with CO, NO and NO₂ were investigated. FePP-Grid was the best adsorbent for removing CO, NO and NO₂ simultaneously with larger adsorption energies. According to different magnetic moment changes from −1.71 ${\mu }_B$ to 0.00, 0.96 and 0.01 ${\mu }_B$, FePP-Grid could detect and distinguish CO, NO and NO₂ in the way of detecting magnetic properties without direct contact. And ZnPP-Grid could detect and distinguish NO and NO₂ in the same way. Therefore, FePP-Grid and ZnPP-Grid were promising gas sensors, which could be used for the detection of CO, NO and NO₂.

燃煤排放的有毒气体分子（TGMs）对环境和人体健康造成了极大的损害，因此迫切需要设计有效的气体传感器来检测和去除TGMs。在这项工作中，预测具有过渡金属原子中心（M = Fe、Co 和 Zn）的二维金属卟啉多孔网格纳米片（MPP-Grids）是具有足够高密度活性位点的稳定结构，可以吸附和检测有毒气体。基于密度泛函理论，研究了吸附CO、NO和NO ₂的MPP-Grids的键合特性、温度效应、电子和磁性。FePP-Grid 是去除 CO、NO 和 NO _{2的最佳吸附剂}同时具有较大的吸附能。根据不同的磁矩变化从-1.71${\mu }_{乙}$ 至 0.00、0.96 和 0.01 ${\mu }_{乙}$，FePP-Grid可以在不直接接触的情况下以检测磁性的方式检测和区分CO、NO和NO _{2 。}ZnPP-Grid同样可以检测和区分NO和NO ₂。因此，FePP-Grid和ZnPP-Grid是很有前途的气体传感器，可用于检测CO、NO和NO ₂。