| Title | Adsorption behavior of B-doped/N-doped graphene sheets toward NO2, NO and NH3 molecules: A first-principles study |
| Authors | 黄新堂 |
| Issue Date | 2017 |
| Publisher | Physica Status Solidi，C：Current Topics in Solid State Physics |
| Keywords | adsorption B/N-doped graphene electronic structure first-principles |
| Abstract | Based on the first-principles of density-functional theory (DFT), the effects of NO 2 , NO, and NH 3 adsorption on the change in geometric stability, adsorption properties, and electronic structures of B- or N-doped graphene are investigated. For NO/NO 2 -B/N-doped graphene systems, NO/NO 2 have more stability on B-doped graphenes than them on N-doped graphenes. The introduction of B atom can make the adsorption of NO/NO 2 on graphene much easier. The stable configuration of B-doped graphene is more likely to be gas sensor for detecting toxic gases such as NO 2 and NO. This makes it possible to use B-doped graphene as sensing materials for designing novel gas sensors. The interaction between NH 3 and B/N-doped graphene is rather weak. The results will provide a new direction for the adsorbed NO 2 , NO, and NH 3 on graphene by introducing B/N doping atoms into graphene |
| Appears in Collections: | 基科部办公室 |
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