First-principles exploration of N- and Pd-doped graphene as CO and NO2 gas sensor for operation status evaluation in AIS

Abstract

To evaluate the operation status of air insulated switchgears (AIS), this work purposes N- and Pd- embedded graphene (N- and Pd-graphene) as potential gas sensors upon two typical faults gases (CO and NO2) from the first-principles simulations. It is found that the N and Pd atoms can be stably trapped on the C-vacancy of the C-defected graphene with the formation energy of −12.17 and −5.12 eV, respectively. N-graphene behaves physisorption towards CO and NO2 molecules while Pd-graphene behaves chemisorption instead. The resistance-type and work function (WF)-based sensing mechanisms of N- and Pd-graphene upon such two gas species are illustrated and uncovered by analyzing their deformations of electronic property and WF in the gas adsorption systems, which reveals the potential of Pd-graphene as a resistive CO and NO2 sensor, N-graphene as a resistive NO2 sensor, as well as the N- and Pd-graphene as WF-based gas sensor for NO2 detection. This work highlights the comparison of adsorption and sensing performances between N- and Pd-graphene upon two typical gas sensors in AIS, which would be meaningful to explore novel graphene-based sensing materials facilitating their investigations and applications in the power system.