First-principles insights into Au- and B-embedded graphene for detections of NO2 and O3 in air insulated switchgears

For the detections of typical faults gases, namely NO2 and O3, in the air insulated switchgears (AIS), we purpose Au- and B-embedded graphene (Au- and B-graphene) as promising sensing material using the first-principles theory. We firstly investigate the Au- and B-embedding behavior on the graphene, and find that both Au and B atoms are chemical stably adsorbed on the vacancy-defected graphene; in the gas adsorbed systems, it is found that NO2 and O3 adsorptions on Au-graphene are identified as chemisorption, while those on B-graphene are physisorption. The electronic properties of Au- and B-graphene in the gas adsorptions indicate the resistance-type sensing potential of Au-graphene upon O3 as well as that of B-graphene upon NO2. Besides, Au-graphene is a promising WF-based gas sensor upon NO2 and O3. The findings in this work uncover the strong potentials of Auand B-graphene for detections of the NO2 and O3 in AIS, which gives the guidance to explore novel graphenebased gas sensors for applications in the power system.