[1]唐亚楠,申梓刚,陈卫光,等.改性石墨烯纳米材料气敏特性的理论研究[J].深圳大学学报理工版,2015,32(4):365-370.[doi:10.3724/SP.J.1249.2015.04365]
 Tang Yanan,Shen Zigang,Chen Weiguang,et al.Theoretical study on gas sensitivity of modified graphene[J].Journal of Shenzhen University Science and Engineering,2015,32(4):365-370.[doi:10.3724/SP.J.1249.2015.04365]
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改性石墨烯纳米材料气敏特性的理论研究()
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《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第32卷
期数:
2015年第4期
页码:
365-370
栏目:
材料科学
出版日期:
2015-07-16

文章信息/Info

Title:
Theoretical study on gas sensitivity of modified graphene
文章编号:
201504005
作者:
唐亚楠申梓刚陈卫光李成刚潘立军
郑州师范学院量子材料研究中心,物理与电子工程学院,郑州 450044
Author(s):
Tang Ya’nan Shen Zigang Chen Weiguang Li Chenggang and Pan Lijun
surface and interface physics;density functional theory;graphene;gas sensitivity;electronic structure; magnetic property; functional device
关键词:
表面与界面物理学 密度泛函理论石墨烯气敏性能电子结构磁性功能器件
Keywords:
Key words: surface and interface physicsdensity functional theorygraphenegas sensitivityelectronic structure magnetic property functional device
分类号:
O 641
DOI:
10.3724/SP.J.1249.2015.04365
文献标志码:
A
摘要:
利用基于密度泛函理论的第一性原理计算方法,研究单个CO 和O2气体分子在多种金属原子修饰的石墨烯表面的吸附作用. 结果表明,空位缺陷结构的石墨烯能够显著提高金属原子的稳定性,失去部分电荷的金属原子有助于调控气体分子的吸附特性.对比发现,单个金属Al和Mo原子掺杂的石墨烯体系对O2分子具有极高的灵敏性和选择性. 通过不同气体分子的吸附能够调控石墨烯体系的电子结构和磁性. 研究结果测试了不同金属原子修饰石墨烯表面的反应活性,为设计新型金属-石墨烯功能器件提供参考.
Abstract:
We investigate the adsorption of single CO molecule and O2 molecule on metal atom decorated graphene (MA-graphene) surfaces by means of the first-principles method based on density functional theory. The results show that vacancy defects in graphene can improve the stability of metal atom absorption, and make the metal atoms be more positively charged due to their losses of electrons, thus facilitating the adsorption of gas molecules. Compared with other MA-graphenes, the single Al and Mo atom embedded graphene sheets exhibit higher sensitivity and selectivity for the O2 molecules. Furthermore, the electronic structure and magnetic property of MA-graphene systems can be regulated by the adsorbed gas molecules. Our results validate the reactivity of graphene surface absorbed by single metal atoms and provide a theoretical view for designing new metal-graphene functional devices.

参考文献/References:

[1] Lee C,Wei X,Kysar J W,et al.Measurement of the elastic properties and intrinsic strength of monolayer graphene[J].Science,2008,321(5887):385-388.
[2] Biswas C,Lee Y H.Graphene versus carbon nanotubes in electronic devices[J].Advanced Functional Materials, 2011,21(20):3806-3826.

[3] Novoselov K,Geim A,Morozov S,et al.Two-dimensional gas of massless Dirac fermions in graphene[J].Nature,2005,438(7065):197-200.
[4] Meyer J.Carbon sheets an atom thick give rise to graphene dreams[J].Science,2009,324(5929):875-877.
[5] Zou Y,Li F,Zhu Z,et al.An ab initio study on gas sensing properties of graphene and Si-doped graphene[J].European Physical Journal B,2011,81(4):475-479.
[6] Tang Qing,Zhou Zhen,Chen Zhongfang.Graphene-related nanomaterials:tuning properties by functionalization[J].Nanoscale,2013,5(11):4541-4583.
[7] Tang Ya’nan,Ma Dongwei,Chen Weiguang,et al.Improving the adsorption behavior and reaction activity of Co-anchored graphene surface toward CO and O2 molecules[J].Sensors Actuators B:Chemical,2015,211:227-234.
[8] Tang Ya’nan,Yang Zongxian,Dai Xianqi.Trapping of metal atoms in the defects on graphene[J].The Journal of Chemical Physics,2011,135(22):224704.
[9] Krasheninnikov A,Lehtinen P,Foster A,et al.Embedding transition-metal atoms in graphene: Structure, bonding,and magnetism[J].Physical Review Letters,2009,102(12):126807.
[10] Ambrosi A,Chee S Y,Khezri B,et al.Metallic impurities in graphenes prepared from graphite can dramatically influence their properties[J].Angewandte Chemie International Edition,2012,51(2):500-503.
[11] Wang Hongtao,Wang Qingxiao,Cheng Yingchun,et al.Doping monolayer graphene with single atom substitutions[J].Nano Letters,2012,12(1):141-144.
[12] Rastegar S F,Peyghan A A,Hadipour N L.Response of Si- and Al-doped graphenes toward HCN:a computational study[J].Applied Surface Science,2013,265:412-417.
[13] Zhou Miao,Lu Yunhao,Cai Yongqing,et al.Adsorption of gas molecules on transition metal embedded graphene:a search for high-performance graphene-based catalysts and gas sensors[J].Nanotechnology,2011,22(38):385502.
[14] Lee Y,Lee S,Hwang Y,et al.Modulating magnetic characteristics of Pt embedded graphene by gas adsorption (N2,O2,NO2,SO2)[J].Applied Surface Science,2014,289:445-449.
[15] Kresse G,Furthmüller J.Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J].Computation Materials Science,1996,6(1):15-50.
[16] Kresse G,Furthmüller J.Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J].Physical Review B:Condensed Matter and Materials Physics,1996,54(16):11169-11186.
[17] Perdew J,Burke K,Ernzerhof M.Generalized gradient approximation made simple[J].Physical Review Letters,1996,77(18):3865-3868.
[18] Kresse G,Joubert D.From ultrasoft pseudopotentials to the projector augmented-wave method[J].Physical Review B:Condensed Matter and Materials Physics,1999,59(3):1758.
[19] Monkhorst H J,Pack J D.Special points for Brillouin-zone integrations[J].Physical Review B:Condensed Matter and Materials Physics,1976,13(12):5188-5192.
[20] Henkelman G,Arnaldsson A,Jónsson H.A fast and robust algorithm for Bader decomposition of charge density[J].Computation Materials Science,2006,36(3):354-360.
[21] Carlsson J,Scheffler M.Structural, electronic,and chemical properties of nanoporous carbon[J].Physical Review Letters,2006,96(4):46806.
[22] Tang Ya’nan,Yang Zongxian,Dai Xianqi.A theoretical simulation on the catalytic oxidation of CO on Pt/graphene[J].Physical Chemistry Chemical Physics,2012,14(48):16566-16572.

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备注/Memo

备注/Memo:
Received:2015-04-01;Accepted:2015-04-15
Foundation:National Natural Science Foundation of China (U1404109);Science Fund of Educational Department of Henan Province (14B140019)
Corresponding author:Associate professor Shen Zigang. E-mail: alion100@sina.com
Citation:Tang Ya’nan,Shen Zigang,Chen Weiguang,et al.Theoretical study on gas sensitivity of modified graphene[J]. Journal of Shenzhen University Science and Engineering, 2015, 32(4): 365-370.(in Chinese)
基金项目:国家自然科学基金资助项目(U1404109);河南省教育厅科学技术基金资助项目(14B140019)
作者简介:唐亚楠(1981—),男(汉族),河南省鹤壁市人,郑州师范学院讲师、博士.E-mail:yntang2010@hotmail.com
引文:唐亚楠,申梓刚,陈卫光,等.改性石墨烯纳米材料气敏特性的理论研究[J]. 深圳大学学报理工版,2015,32(4):365-370.
更新日期/Last Update: 2015-06-30