Adsorption behavior of B‐doped/N‐doped graphene sheets toward NO2, NO and NH3 molecules: A first‐principles study

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.