铂掺杂单壁碳纳米管对新型环保气体CF<sub>3</sub>I典型分解产物吸附特性研究

doi:10.19595/j.cnki.1000-6753.tces.201701

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摘要环保型绝缘气体CF₃I会在局部放电下发生分解并生成C₂F₆、I₂、C₂F₅I、C₂F₄和CH₃I等产物。为此,该文基于密度泛函（OFT）理论,构建和优化了Pt掺杂（8, 0）单壁碳纳米管（Pt-SWCNT）及两种典型CF₃I局部放电分解产物C₂F₆和CH₃I的分子模型。在此基础上,计算和分析了C₂F₆和CH₃I气体在Pt-SWCNT上的吸附距离、吸附能量、电荷转移量、态密度和前沿分子轨道等吸附特性。研究发现：Pt-SWCNT和C₂F₆分子间的吸附能及电荷转移量均很小,并且吸附前后的态密度和能隙变化并不明显,表明Pt-SWCNT并不适用于检测C₂F₆气体。而Pt-SWCNT和CH₃I分子之间有着较强的相互作用,并且该吸附以化学吸附为主,吸附CH₃I后的能隙显著减小,表明Pt-SWCNT对CH₃I气体具有较好的气敏特性。这为环保型气体CF₃I在气体绝缘设备中的监测提供理论依据。

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	曹政钦
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关键词 ： CF₃I, 吸附特性, 单壁碳纳米管, 密度泛函理论

Abstract：Environmental friendly insulated gas CF₃I would decompose and generate to C₂F₆, I₂, C₂F₅I, C₂F₄ and CH₃I, etc. under partial discharge. In this paper, the molecular models of Pt doped (8,0) single-walled carbon nanotubes (Pt-SWCNT) and two typical CF₃I partial discharge decomposition components, namely C₂F₆ and CH₃I, were constructed and optimized based on the density functional theory (DFT). Then, the adsorption properties of C₂F₆ and CH₃I adsorbing on Pt -SWCNT, including adsorption distance, adsorption energy, charges transfer, density of states and frontier molecular orbital, were calculated and analyzed. The results shown that the adsorption energy and charge transfer of the system C₂F₆ adopting on Pt-SWCNT are very small, and the change of density of states and energy gap before and after adsorption is unobvious, which indicates that Pt-SWCNT is not suitable the detection of C₂F₆. However, there is a strong interaction between Pt-SWCNT and CH₃I where the chemisorption is priority. The energy gap of adsorption system decreases significantly after CH₃I adsorption, which indicates that Pt-SWCNT have has a good sensitivity to CH₃I. All the work provides a theoretical basis for the monitoring of environmentally friendly gas CF₃I in gas insulated equipment.

Key words： CF₃I adsorption characteristics single-walled carbon nanotubes density functional theory

收稿日期: 2021-01-19

PACS:

TM213

基金资助:重庆市自然科学基金面上资助项目（cstc2020jcyj-msxmX0267）

通讯作者: 魏钢男,1976年生,博士,教授,研究方向为电气设备绝缘状态检测及诊断。E-mail：eecqweig@163.com

作者简介: 曹政钦男,1989年生,博士,讲师,研究方向为电气设备绝缘状态检测及诊断。E-mail：caozhengqin@vip.sina.com

引用本文:

曹政钦, 李威, 魏钢, 姚强, 胡刚. 铂掺杂单壁碳纳米管对新型环保气体CF₃I典型分解产物吸附特性研究[J]. 电工技术学报, 2021, 36(17): 3564-3571. Cao Zhengqin, Li Wei, Wei Gang, Yao Qiang, Hu Gang. Adsorption Behavior of Typical Decomposition Components of New Environmental Protection Gas CF₃I on Single Walled Carbon Nanotube Doped With Pt. Transactions of China Electrotechnical Society, 2021, 36(17): 3564-3571.

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