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

Abstract
Figure/Table
References
Related Citation (10)

Download: PDF (14499 KB) HTML (1 KB)
Export: BibTeX | EndNote (RIS)

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

Received: 19 January 2021

PACS:

TM213

	Service

	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	Cao Zhengqin
	Li Wei
	Wei Gang
	Yao Qiang
	Hu Gang

Cite this article:

Cao Zhengqin,Li Wei,Wei Gang等. Adsorption Behavior of Typical Decomposition Components of New Environmental Protection Gas CF₃I on Single Walled Carbon Nanotube Doped With Pt[J]. Transactions of China Electrotechnical Society, 2021, 36(17): 3564-3571.

URL:

https://dgjsxb.ces-transaction.com/EN/10.19595/j.cnki.1000-6753.tces.201701 OR https://dgjsxb.ces-transaction.com/EN/Y2021/V36/I17/3564

[1] 李亚龙, 张晓星, 崔兆仑, 等. NH₃对DBD降解SF₆影响的试验研究[J]. 电工技术学报, 2019, 34(24): 5262-5269.
Li Yalong, Zhang Xiaoxing, Cui Zhaolun, et al.Experiment of effect of ammonia on degradation of sulfur hexafluoride by dielectric barrier discharge[J]. Transactions of China Electrotechnical Society, 2019, 34(24): 5262-5269.
[2] 周朕蕊, 韩冬, 赵明月, 等. SF₆替代气体分解特性的研究综述[J]. 电工技术学报, 2020, 35(23): 4998-5014.
Zhou Zhenrui, Han Dong, Zhao Mingyue, et al.Review on decomposition characteristics of SF₆ alternative gases[J]. Transactions of China Electrotechnical Society, 2020, 35(23): 4998-5014.
[3] Wei Gang, Bai Yichun, Hu Ming, et al.Research on environmental protection treatment for ex-service SF₆ adsorbent[J]. IEEE Access, 2020, 8: 93840-93849.
[4] Rabie M, Franck C M.Assessment of eco-friendly gases for electrical insulation to replace the most potent industrial greenhouse gas SF₆[J]. Environmental Science & Technology, 2018, 52(2): 369-380.
[5] 侯志强, 郭若琛, 李军浩. 直流电压下SF₆/N₂混合气体沿面局部放电特性[J]. 电工技术学报, 2020, 35(14): 3087-3096.
Hou Zhiqiang, Guo Ruochen, Li Junhao.Partial discharge characteristics of the surface discharge in SF₆/N₂ of the mixed gas under DC voltage[J]. Transactions of China Electrotechnical Society, 2020, 35(14): 3087-3096.
[6] Smeets RPP, Kertesz V, Dufournet D, et al.Interaction of a vacuum arc with an SF₆ arc in a hybrid circuit breaker during high-current interruption[J]. IEEE Transactions on Plasma Science, 2007, 35(4): 933-938.
[7] Xiao Meng, Feng Xiaoman, Li Xiayu, et al.Effect of micro-H₂O and micro-O₂ on the decomposition characteristics of insulating medium C₃F₇CN gas using molecular dynamics and transition state method[J]. Journal of Molecular Modeling, 2020, 26: 252.
[8] 唐炬, 雷志城, 万兆丰, 等. 环保型C₆F₁₂O气体绝缘介质过热分解的反应热力学特性[J]. 中国电机工程学报, 2019, 39(17): 5257-5262.
Tang Ju, Lei Zhicheng, Wan Zhaofeng, et al.Reaction thermodynamics of overthermal decomposition of C₆F₁₂O[J]. Proceeding of the CESS, 2019, 39(17): 5257-5262.
[9] Kieffel Y, Irwin T, Ponchon P, et al.Green gas to replace SF₆ in electrical grids[J]. IEEE Power Energy Magazine SI, 2016, 14(2): 32-39.
[10] Zhang Yue, Zhang Xiaoxing, Li Yi, et al.AC breakdown and decomposition characteristics of environmental friendly gas C₅F₁₀O/air and C₅F₁₀O/N₂[J]. IEEE Access, 2019, 7: 73954-73960.
[11] 周朕蕊, 韩冬, 赵明月, 等. 电晕放电下C₅F₁₀O混合气体的分解特性[J]. 电工技术学报, 2021, 36(2): 407-416.
Zhou Zhenrui, Han Dong, Zhao Mingyue, et al.Decomposition characteristics of C₅F₁₀O mixture under corona discharge[J]. Transactions of China Electrotechnical Society, 2021, 36(2): 407-416.
[12] Deng Yunkun, Xiao Dengmin.Analysis of the insulation characteristics of CF₃I gas mixtures with Ar, Xe, He, N₂ and CO₂ using Boltzmann equation method[J]. Japanese Journal of Applied Physics, 2014, 53(9): 3253-3259.
[13] 颜湘莲, 郑宇, 黄河, 等. C₄F₇N/CO₂混合气体对局部不均匀电场的敏感特性[J]. 电工技术学报, 2020, 35(1): 43-51.
Yan Xianglian, Zheng Yu, Huang He, et al.Sensitivity of C₄F₇N/CO₂ gas mixture to partial inhomogeneous electric field[J]. Transactions of China Electrotechnical Society, 2020, 35(1): 43-51.
[14] Katagiri H, Kasuya H, Mizoguchi H, et al.Investigation of the performance of CF₃I gas as a possible substitute for SF₆[J]. IEEE Transactions on Dielectrics and Electrical Insulation, 2008, 15(5): 1424-1429.
[15] Cressault Y, Connord V, Hingana H, et al.Transport properties of CF₃I thermal plasmas mixed with CO₂, air or N₂ as an alternative to SF₆ plasmas in high voltage circuit breakers[J]. Journal of Physics D: Applied Physics, 2011, 44(49): 1-9.
[16] 张晓星, 田双双, 肖淞, 等. SF₆替代气体研究现状综述[J]. 电工技术学报, 2018, 33(12): 2883-2893.
Zhang Xiaoxing, Tian Shuangshuang, Xiao Song, et al.A review study of SF₆ substitute gases[J]. Transactions of China Electrotechnical Society, 2019, 39(17): 5257-5262.
[17] 张晓星, 戴琦伟, 韩晔飞, 等. CF₃I在微水条件下的放电分解组分研究[J]. 高电压技术, 2016, 42(1): 172-178.
Zhang Xiaoxing, Dai Qiwei, Han Yefei, et al.Investigation towards the influence of trace water on CF₃I decomposition components under discharge[J]. High Voltage Engineering, 2016, 42(1): 172-178.
[18] Zhang Xiaoxing, Xiao Song, Zhang Jian, et al.Influence of humidity on the decomposition products and insulating characteristics of CF₃I[J]. IEEE Transactions on Dielectrics & Electrical Insulation, 2016, 23(2): 819-828.
[19] Yoosefian M, Etminan N.The role of solvent polarity in the electronic properties, stability and reactivity trend of a tryptophane/Pd doped SWCNT novel nanobiosensor from polar protic to non-polar solvents[J]. RSC Advances, 2016, 69(6): 64818-64825.
[20] Nazanin Etminan, Mehdi Yoosefian, Heidar Raissi, et al.Solvent effects on the stability and the electronic properties of histidine/Pd-doped single-walled carbon nanotube biosensor[J]. Journal of Molecular Liquids, 2016, 214: 313-318.
[21] Robinson J A, Snow E S, Ba C, et al.Role of defects in single-walled carbon nanotube chemical sensors[J]. Nano Letters, 2006, 6(8): 1747-1751.
[22] Yoosefian M.A high efficient nanostructured filter based on functionalized carbon nanotube to reduce the tobacco-specific nitrosamines[J]. Applied Surface Science, 2018, 434: 134-141.
[23] Peng X, Meguid S A.Molecular dynamics simulations of the buckling behavior of defective carbon nanotubes embedded in epoxy nanocomposites[J]. European Polymer Journal, 2017, 93: 246-258.
[24] Zhang Xiaoxing, Cui Hao, Chen Dachang, et al.Electronic structure and H₂S adsorption property of Pt₃ cluster decorated(8, 0) SWCNT[J]. Applied Surface Science, 2018, 428: 82-88.
[25] Cui Hao, Zhang Xiaoxing, Chen Dachang, et al.Pt & Pd decorated CNT as a workable media for SOF₂ sensing: a DFT study[J]. Applied Surface Science, 2019, 471: 335-341.
[26] Larciprete R, Petaccia L, Lizzit S, et al.The role of metal contact in the sensitivity of single-walled carbon nanotubes to NO₂[J]. The Journal of Physical Chemistry C, 2007, 111(33): 12169-12174.
[27] Cui Hao, Zhang Xiaoxing, Zhang Jun, et al.Interaction of CO and CH₄ adsorption with noble metal (Rh, Pd, and Pt)-decorated N₃-CNTs: a first-principles study[J]. ACS Omega, 2018, 3: 16892-16898.
[28] Yoosefian M, Zahedi M, Mola A, et al.DFT comparative study of single and double SO₂ adsorption on Pt-doped and Au-doped single-walled carbon nanotube[J]. Applied Surface Science, 2015, 349: 864-869.
[29] Delley B.From molecules to solids with the DMol³ approach[J]. The Journal of Chemical Physics, 2000, 113(18): 7756-7764.
[30] Perdew J P, Burke K, Ernzerhof M.Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[31] Zhang Xiaoxing, Yu Lei, Tie Jing, et al.Gas sensitivity and sensing mechanism studies on Au-doped TiO₂ nanotube arrays for detecting SF₆ decomposed components[J]. Sensors, 2014, 14(10): 19517-19532.
[32] Ju Weiwei, Li Tongwei, Su Xiangying, et al.Au cluster adsorption on perfect and defective MoS₂ monolayers: structural and electronic properties[J]. Physical Chemistry Chemical Physics, 2017, 19(31): 20735-20748.
[33] Zhang Xiaoxing, Gui Yingang, Xiao Hanyan, et al.Analysis of adsorption properties of typical partial discharge gases on Ni-SWCNTs using density functional theory[J]. Applied Surface Science, 2016, 379: 47-54.
[34] Tkatchenko A, DiStasio R A, Head-Gordon M, et al. Dispersion-corrected Møller-Plesset second-order perturbation theory[J]. The Journal of Chemical Physics, 2009, 131(9): 094106.
[35] Xiao Song, Zhang Jun, Zhang Xiaoxing, et al.Pt-doped single-walled CNT as a superior media for evaluating the operation status of insulation devices: a first-principle study[J]. AIP Advances, 2018, 8(10): 105101.
[36] Cui Hao, Zhang Xiaoxing, Zhang Jun, et al.Adsorption behaviour of SF₆ decomposed species onto Pd4-decorated single-walled CNT: a DFT study[J]. Molecular Physics, 2018, 116(13): 1749-1755.