Exploring advanced materials for detecting noxious gases is a key requirement for maintaining healthy air quality in the environment. The catalytic activity of four magnetic transition metal “TM” elements (e.g., Mn, Fe, Co and Ni) embedded in C₂N pores, as single-atom catalysts (SAC), has been tested towards detecting toxic oxidizing gases. As a model, we tested the sensing efficiency of these catalysts towards two toxic gases, namely NO and NO₂. For our calculations, we have used a formalism based on the combination of density functional theory (DFT) and non-equilibrium green’s function (NEGF). From our findings we have drawn a strong correlation between the sensor response and the reduction in magnetization (ΔM ≅ -1.40 to -0.55 μ_B). The results of spin-polarized transport properties showed that Ni- and Fe-embedded C₂N are the most efficient in detecting NO/ NO₂ and NO₂ molecules (with ΔM/M₀ = -98%, -38% to -18%, respectively). The main reason for the magnetization reduction was the formation of chemical bonds between SAC and molecules thereby causing an enormous reduction in the number of unpaired d-electrons. Thus, Fe- and Ni-C₂N are recommended for either toxic-gas reduction reactions or platform materials in disposable gas sensors for efficient capturing of toxic gases.

探索用于检测有毒气体的先进材料是保持环境中健康空气质量的关键要求。_{作为单原子催化剂 (SAC)，嵌入在 C 2} N 孔中的四种磁性过渡金属“TM”元素（例如，Mn、Fe、Co 和 Ni）的催化活性已在检测有毒氧化气体方面进行了测试。作为模型，我们测试了这些催化剂对两种有毒气体（即 NO 和 NO ₂ ）的传感效率。对于我们的计算，我们使用了基于密度泛函理论 (DFT) 和非平衡格林函数 (NEGF) 组合的形式。根据我们的发现，我们得出了传感器响应与磁化强度降低之间的强相关性（ΔM ≅ -1.40 至 -0.55 μ _B）。自旋极化输运性质的结果表明，Ni和Fe嵌入的C ₂ N在检测NO/NO ₂和NO ₂分子方面效率最高（ΔM/M ₀ = -98%, -38% to -18 ％， 分别）。磁化减少的主要原因是 SAC 和分子之间形成化学键，从而导致不成对 d 电子的数量大大减少。因此，建议将 Fe- 和 Ni-C ₂ N 用于一次性气体传感器中的有毒气体还原反应或平台材料，以有效捕获有毒气体。