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

被引：13

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：

Physica Status Solidi (C) Current Topics in Solid State Physics | 2017年 / 14卷 / 3-4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

引用

页码：3 / 4

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