Abstract
Based on the first‐principles of density‐functional theory (DFT), the effects of NO2, NO, and NH3 adsorption on the change in geometric stability, adsorption properties, and electronic structures of B‐ or N‐doped graphene are investigated. For NO/NO2‐B/N‐doped graphene systems, NO/NO2 have more stability on B‐doped graphenes than them on N‐doped graphenes. The introduction of B atom can make the adsorption of NO/NO2 on graphene much easier. The stable configuration of B‐doped graphene is more likely to be gas sensor for detecting toxic gases such as NO2 and NO. This makes it possible to use B‐doped graphene as sensing materials for designing novel gas sensors. The interaction between NH3 and B/N‐doped graphene is rather weak. The results will provide a new direction for the adsorbed NO2, NO, and NH3 on graphene by introducing B/N doping atoms into graphene.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
