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 (Ead) of − 2.15, − 1.91 and − 1.96 eV, and charge-transfer (QT) 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 NOx 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.

    Abstract
    1 Introduction
    2 Results and discussion
        2.1 Analysis of PdN3-CNT
        2.2 Gas adsorption behavior
        2.3 Electronic behavior of gas systems
        2.4 Analysis of frontier molecular orbital (FMO) theory
        2.5 Gas sensor exploration
    3 Conclusions
    4 Computational details
    Acknowledgements 
    References

• Cong Hu(Foshan Power Supply Bureau of Guangdong Power Grid Corporation)
• Qiao Shi(Foshan Power Supply Bureau of Guangdong Power Grid Corporation)
• Xin Yang(Foshan Power Supply Bureau of Guangdong Power Grid Corporation)
• Tian Wu(School of Electrical Engineering and New Energy, China Three Gorges University)
• Ziheng Pu(School of Electrical Engineering and New Energy, China Three Gorges University)