物理学报2012，Vol.61Issue(15)：386-391,6.
羟基碳纳米管吸附SF6放电分解组分的DFT计算
DFT calculations on the adsorption of component SF6 decomposed under partial discharge onto carbon nanotubes modified by -OH
摘要
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.关键词
局部放电/SF6分解组分/单壁碳纳米管/气体传感器Key words
partial discharge/SF6 decomposed components/single-wall carbon nanobutes/gas sensors分类
化学化工引用本文复制引用
张晓星,孟凡生,唐炬,杨冰..羟基碳纳米管吸附SF6放电分解组分的DFT计算[J].物理学报,2012,61(15):386-391,6.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 （）
