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

共 50 条

[31] First-principles study of optical and electronic properties of N-doped SnO2 [J].

Yu Feng ;

Wang Pei-Ji ;

Zhang Chang-Wen .

ACTA PHYSICA SINICA, 2010, 59 (10) :7285-7290

[32] First-principles studies of adsorption behavior for graphene nanosheet on Al-doped BiF3(111) surfaces [J].

Yang, Zhenhua ;

Tan, Shuncheng ;

Zhang, Zhijuan ;

Huang, Yunqing ;

Wang, Xianyou .

MATERIALS CHEMISTRY AND PHYSICS, 2016, 173 :291-297

[33] Enhanced ferromagnetism in N-doped BiFeo3: A first-principles prediction [J].

Wang, Q. J. ;

Tan, Q. H. ;

Liu, Y. K. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2015, 644 :30-39

[34] Enhanced thermoelectric properties of N-doped ZnO and SrTiO3: A first-principles study [J].

Sikam, Pornsawan ;

Sararat, Chayanin ;

Moontragoon, Pairot ;

Kaewmaraya, Thanayut ;

Maensiri, Santi .

APPLIED SURFACE SCIENCE, 2018, 446 :47-58

[35] Novel bismuthene nanotubes to detect NH3, NO2 and PH3 gas molecules - A first-principles insight [J].

Snehha, P. ;

Nagarajan, V ;

Chandiramouli, R. .

CHEMICAL PHYSICS LETTERS, 2018, 712 :102-111

[36] Electron transport through metallic single wall carbon nanotubes with adsorbed NO2 and NH3 molecules: A first-principles study [J].

Sivasathya, S. ;

Thiruvadigal, D. John ;

Jaya, S. Mathi .

CHEMICAL PHYSICS LETTERS, 2014, 609 :76-81

[37] First-principles study of O3 molecule adsorption on pristine, N, Ga-doped and-Ga-N- co-doped graphene [J].

Beall, G. W. ;

Akhmetsadyk, D. S. ;

Ilyin, A. M. ;

Tulegenova, M. A. .

BULLETIN OF THE UNIVERSITY OF KARAGANDA-PHYSICS, 2024, 3 (115) :15-24

[38] Tailoring gas sensing properties of armchair graphene nanoribbons via transition metal doping: a first-principles investigation on NO, NO2, and NH3 molecules [J].

Jyoti, R. ;

Kaur, Navjot ;

Choudhary, B. C. ;

Prior, Timothy J. ;

Sharma, Ramesh K. .

PHYSICA SCRIPTA, 2025, 100 (02)

[39] First-principles study on the adsorption of NO2 gas on Al-doped ZnO (001) and (100) surfaces [J].

Liu, Jin ;

Li, Yadong ;

Long, Yan ;

Lan, Chao ;

Lv, Yuanyuan ;

Zhang, Zhiyong ;

Zhang, Weihu ;

Wang, Anyi ;

Tian, Feng .

FERROELECTRICS, 2022, 597 (01) :107-118

[40] First-principles study on the CH4 adsorption performance of Mn-modified N-doped graphdiyne [J].

Chen, Zhiwei ;

Zhao, Qiuyu ;

Chen, Yuhong ;

Sun, Jialin ;

Zhang, Meiling ;

Sang, Cuicui ;

Zhang, Cairong .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2023, 123 (15)

← 1 2 3 4 5 →