This work using first-principles theory proposed PdN₃-doped CNT (PdN₃-CNT) as a potential gas sensor for detection of NO, NO₂ and O₃ in the air insulated equipment, to evaluate its operation status. Results indicate that the PdN₃-CNT behaves chemisorption upon three gas species, with adsorption energy (E_ad) of − 2.15, − 1.91 and − 1.96 eV, and charge-transfer (Q_T) of − 0.141, − 0.325 and − 0.419 e, respectively. The band structure (BS) and density of state (DOS) analysis reveal that the gas adsorptions cause remarkable deformations in the electronic property of the PdN₃-CNT, leading to the increase of the bandgap for the gas adsorbed systems and verifying the strong binding force of the bonded atoms from the orbital DOS. Combined with the results by frontier molecular orbital theory, we presume that PdN₃-CNT is a promising sensing material to be explored as a resistance-type gas sensor for detection of NO_x with higher electrical response upon NO. It is our hope that our theoretical assumption could be further studied and realized in the following experiential research, which would be meaningful to propose novel sensing candidate in the field of electrical engineering to guarantee the safe operation of the air insulation equipment.

这项基于第一原理理论的工作提出了掺杂PdN _3的CNT（PdN ₃ -CNT）作为势能传感器，用于检测空气绝缘设备中的NO，NO ₂和O ₃，以评估其工作状态。结果表明，PdN ₃ -CNT对三种气体具有化学吸附作用，其吸附能（E _ad）为-2.15 ，-1.91和-1.96 eV，电荷转移（Q _T）为-0.141，-0.325和-0.419 e分别。能带结构（BS）和状态密度（DOS）分析表明，气体吸附引起PdN ₃电子性能的显着变形。-CNT，导致气体吸附系统的带隙增加，并验证了来自轨道DOS的键合原子的强结合力。结合前沿分子轨道理论的结果，我们认为PdN ₃ -CNT是一种有前途的传感材料，将被用作电阻型气体传感器，用于检测对NO具有较高电响应的NO _x。我们希望我们的理论假设能够在以下的经验研究中得到进一步的研究和实现，这对于提出电气工程领域的新型传感候选者以确保空气绝缘设备的安全运行将具有重要意义。