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. [ABSTRACT FROM AUTHOR]