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羟基碳纳米管吸附SF6放电分解组分的DFT计算

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张晓星, 孟凡生, 唐炬, 杨冰. 2012: 羟基碳纳米管吸附SF6放电分解组分的DFT计算, 物理学报, 61(15): 386-391.
引用本文: 张晓星, 孟凡生, 唐炬, 杨冰. 2012: 羟基碳纳米管吸附SF6放电分解组分的DFT计算, 物理学报, 61(15): 386-391.
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2012: DFT calculations on the adsorption of component SF6 decomposed under partial discharge onto carbon nanotubes modified by -OH, Acta Physica Sinica, 61(15): 386-391.
Citation: 2012: DFT calculations on the adsorption of component SF6 decomposed under partial discharge onto carbon nanotubes modified by -OH, Acta Physica Sinica, 61(15): 386-391.
shu

羟基碳纳米管吸附SF6放电分解组分的DFT计算

  • 重庆大学输配电装备及系统安全与新技术国家重点实验室,重庆,400044

  • 重庆大学输配电装备及系统安全与新技术国家重点实验室,重庆400044／浙江绍兴电力局,绍兴312000

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

  • 摘要: 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.
    Abstract: 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.
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  • 刊出日期:  2012-08-15

羟基碳纳米管吸附SF6放电分解组分的DFT计算

  • 重庆大学输配电装备及系统安全与新技术国家重点实验室,重庆,400044
  • 重庆大学输配电装备及系统安全与新技术国家重点实验室,重庆400044／浙江绍兴电力局,绍兴312000

摘要: 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.

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