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羟基碳纳米管吸附SF6放电分解组分的DFT计算

张晓星 孟凡生 唐炬 杨冰

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羟基碳纳米管吸附SF6放电分解组分的DFT计算

张晓星, 孟凡生, 唐炬, 杨冰

DFT calculations on the adsorption of component SF6 decomposed under partial discharge onto carbon nanotubes modified by -OH

Zhang Xiao-Xing, Meng Fan-Sheng, Tang Ju, Yang Bing
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  • 本文根据密度泛函理论(density functional theory , DFT), 采用MS分子动力学仿真软件对羟基修饰的单壁碳纳米管(SWNT-OH) 吸附SF6局部放电分解的四种主要组分SOF2, SO2F2, SO2和CF4进行了详细的理论计算, 通过分析气体分子和SWNT-OH的前线轨道, 吸附过程中吸附能、电荷转移量和电子态密度的情况, 以及吸附前后SWNT-OH能隙的变化, 评判了SWNT-OH对气体分子的敏感性和选择性, 给出了SWNT-OH是否可以制备气体传感器检测SF6局部放电分解组分的理论依据.
    Partial discharge (PD) in gas insulated switchgear (GIS) is one of important factors causing accidents. The PD can lead to the decomposition of SF6, generating different gas components. To detect and analyze the decomposed characteristic components of SF6 under PD is significant for fault diagnosis of GIS. However, how to detect the characteristic components from mixed gas components is a main puzzler. In this paper, the molecular dynamics simulation software of MS is used to calculate accurately the process of single-wall carbon nannobutes modified by hydroxide radical (SWNT-OH) adsorbing the main components of SF6 decomposed under PD. The main components contain SOF2, SO2F2, SO2 and CF4. By analyzing the frontier orbital of gas molecules and SWNT-OH, as well as adsorption energy, charge transfer and the electronic density of states in the adsorption process, and the values of energy gap after SWNT-OH adsorbing the gas molecules, the sensitivity and the selectivity of SWNT-OH on gas molecules are evaluated and the theoretical basis on whether the SWNTOH can be prepared as gas sensors to detect the components of SF6 decomposed under PD is presented.
    • 基金项目: 国家重点基础研究发展计划(973计划)(批准号: 2009CB724506)资助的课题.
    • Funds: Project supported by the National Basic Research Program of China (Grant No. 2009CB724506).
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    Qi P, Vermesh O, Grecu M 2003 Nano Letters 3 347

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    Perdew J, Burke K, Emzerhof M 1996 Phys. Rev. Lett. 77 3865

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    Zhao Q, Nardell M B, Lu W 2005 Nano Lett. 5 847

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  • [1]

    Sun C X, Xu G F, Tang J, Dai H J, Zhu W 2005 Proc. CSEE 25 100 (in Chinese) [孙才新, 许高峰, 唐炬, 待海军, 朱伟 2005 中国电机工程学报 25 100]

    [2]

    Tang J, Zhou Q, Xu Z R, Liu M J, Sun C S 2005 Proc. CSEE 25 1006 (in Chinese) [唐炬, 周倩, 许中荣, 刘明军, 孙才新 2005 中国电机工程学报 25 106]

    [3]

    Beyer C, Jenett H, Kfockow D 2000 IEEE Trans. Electr. Insul. 7 234

    [4]

    Zhang Z Q, Lian H S 2001 Electric Power 34 77 (in Chinese) [张仲旗, 连鸿松 2001 中国电力 34 77

    [5]

    Piemontesi M, Niemeyer L 1996 Conference Record of the 1996 IEEE International Symposium on Electrical Insulation Quebec Canada, June 16-19, 828

    [6]

    Chu F Y 1986 IEEE Trans. Dielect. Electr. Insul. 21 693

    [7]

    Luo L S, Yao W J, Wang J, Li C R, Zheng S S, Wu X B, Mao T 2010 Power System Technology 34 225 (in Chinese) [骆立实, 姚文军, 王军, 李成榕, 郑书生, 邬晓波, 毛婷 2010 电网技术 34 225]

    [8]

    IEC. Guidelines for the checking and treatment of sulfur hexafluoride (SF6) taken from electrical equipment and specification for its re-use 2004

    [9]

    Zhang X X, Yao Y, Tang J, Sun C X, Wan L Y 2008 High Voltage Engineering 34 664 (in Chinese) [张晓星, 姚尧, 唐炬 2008 高电压技术 34 664]

    [10]

    Hergli R, Casanovas J, Derdouri A 1988 IEEE Trans. Electr. Insul. 23 451

    [11]

    Kurte R, Heise H M, Klockow D 2001 J. Mol. Struct. 565 505

    [12]

    Kong J, Franklin N R, Zhou C, Dai H 2000 Science 287 622

    [13]

    Collins P G, Bradley K, Ishigami M 2000 Science 287 1801

    [14]

    Qi P, Vermesh O, Grecu M 2003 Nano Letters 3 347

    [15]

    Modi A, Koratkar N, Lass E 2003 Nature 424 171

    [16]

    Zhang Y, Liu J H, Li X 2006 Sensors and Actuators A 128 278

    [17]

    Zhang Y, Liu J H, Li X 2005 Sensors and Actuators A 125 15

    [18]

    Li X, Liu J H, Zhang Y 2009 Chinese J. Sci. Instrum. 24 4952 (in Chinese) [李昕, 刘君华, 张勇 2003 仪器仪表学报 24 4952]

    [19]

    Hui G H, Wu L L, Pan M 2006 Chinese J. Anal. Chem. 34 1813 (in Chinese) [惠国华, 吴莉莉, 潘敏 2006 分析化学 34 1813]

    [20]

    Fan B B, Wang L L, Wen H J, Guan L, Wang H L, Zhang R 2001 Acta Phys. Sin. 60 012101 (in Chinese) [范冰冰, 王利娜, 温合静, 关莉, 王海龙 张锐 2011 物理学报 60 012101]

    [21]

    Zhang H, Xiao M Z, Zhang G Y, Lu G X, Zhu S L 2011 Acta Phys. Sin. 60 026103 (in Chinese) [张辉, 肖明珠, 张国英, 路广霞, 朱圣龙 2011 物理学报 60 026103]

    [22]

    Wei Y, Hu H F, Wang Z Y, Cheng C P, Chen N T, Xie N 2011 Acta Phys. Sin. 60 027307 (in Chinese) [魏燕, 胡慧芳, 王志勇, 程彩萍, 陈南庭, 谢能 2011 物理学报 60 027307]

    [23]

    Perdew J, Burke K, Emzerhof M 1996 Phys. Rev. Lett. 77 3865

    [24]

    Zhao Q, Nardell M B, Lu W 2005 Nano Lett. 5 847

    [25]

    Shang W, Wang W J, Wang S 2010 J. Chin. Chem. Soc. 68 2389 (in Chinese) [尚威, 王文举, 王嵩 2010 化学学报 68 2389]

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出版历程
  • 收稿日期:  2011-09-17
  • 修回日期:  2011-11-14
  • 刊出日期:  2012-08-05

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