First-principles insights into Au- and B-embedded graphene for detections of NO2 and O3 in air insulated switchgears
Lei Chen, Xiu Zhou, Hao Cui, Jiaying Yu, Shangpeng Sun, Jin Bai
Abstract
• Expound the geometric and electronic behaviors of Au- and B-graphene. • Illustrated the adsorption properties of Au- and B-graphene upon NO 2 and O 3 . • Uncover the gas sensing mechanism of Au- and B-graphene for applications in the AIS. For the detections of typical faults gases, namely NO 2 and O 3 , 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 NO 2 and O 3 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 O 3 as well as that of B-graphene upon NO 2 . Besides, Au-graphene is a promising WF-based gas sensor upon NO 2 and O 3 . The findings in this work uncover the strong potentials of Au- and B-graphene for detections of the NO 2 and O 3 in AIS, which gives the guidance to explore novel graphene-based gas sensors for applications in the power system.