CO and NO are two of the most pollutant gases that exist in the environment, which makes their tracing highly crucial. In this problem, we have investigated the adsorption performances of highly toxic CO and NO gases over pristine, defect-tuned, and Aluminium (Al)-doped α-CX (X=N, P) monolayers. In addition to the adsorption properties, we have calculated electronic properties such as band structure, projected density of states (PDOS) and charge transfer, sensing properties such as work function and recovery time for pristine, defect-tuned, and Al-doped α-CX before and after the gas adsorption process. Given the poor adsorption energies and large adsorption distances, pristine α-CX monolayers are not suitable candidates for the toxic gas sensors. In case of functionalized α-CX, the adsorption energy is highest in case of C-defected α-CN for CO gas adsorption. For interaction of NO gas molecule with functionalized α-CX, Al-doped α-CN is deemed to be best candidate for adsorption. The computed recovery times are extremely long (exceeding several hours) in the best-case scenarios, this implies that C-defected α-CN and Al-doped α-CN are most suitable for CO and NO gas removal applications.

中文翻译：

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利用密度泛函理论研究 CO 和 NO 污染气体与原始、缺陷和掺杂 α-CX (X=N, P) 单层的相互作用


CO 和 NO 是环境中存在的两种最具污染性的气体，这使得它们的追踪变得非常重要。在这个问题中，我们研究了高毒性 CO 和 NO 气体在原始、缺陷调整和铝 (Al) 掺杂的 α-CX (X=N, P) 单层上的吸附性能。除了吸附特性之外，我们还计算了电子特性，例如能带结构、投影态密度 (PDOS) 和电荷转移，以及传感特性，例如原始、缺陷调谐和 Al 掺杂 α- 的功函数和恢复时间。气体吸附过程前后的CX。鉴于吸附能差和吸附距离大，原始的 α-CX 单分子层不适合有毒气体传感器。对于官能化的 α-CX，对于 CO 气体吸附，C 缺陷的 α-CN 的吸附能最高。对于 NO 气体分子与功能化 α-CX 的相互作用，Al 掺杂 α-CN 被认为是吸附的最佳候选。在最好的情况下，计算出的恢复时间非常长（超过几个小时），这意味着 C 缺陷的 α-CN 和 Al 掺杂的 α-CN 最适合 CO 和 NO 气体去除应用。