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

被引：12
|
作者：
Wang Y. [1 ]
Chen J. [2 ]
Huang X. [1 ]
机构：
[1] Institute of Nanoscience and Nanotechnology, Central China Normal University, Wuhan
[2] School of Information Management, Central China Normal University, Wuhan
来源：
Huang, Xintang (xthuang@phy.ccnu.edu.cn) | 1600年 / Wiley-VCH Verlag卷 / 14期
基金：
中国国家自然科学基金;
关键词：
adsorption; B/N-doped graphene; electronic structure; first-principles;
D O I：
10.1002/pssc.201600110
中图分类号：
学科分类号：
摘要：
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. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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页码：3 / 4
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