Theoretical Studies on Dielectric Breakdown Strength Increasing Mechanism of SF6 and Its Potential Alternative Gases

doi:10.1007/s40242-014-4255-z

Chemical Research in Chinese Universities ›› 2015, Vol. 31 ›› Issue (1): 123-129.doi: 10.1007/s40242-014-4255-z

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Theoretical Studies on Dielectric Breakdown Strength Increasing Mechanism of SF₆ and Its Potential Alternative Gases

ZHANG Hui, SHANG Yan, CHEN Qingguo, HAN Baozhong

Key Laboratory of Engineering Dielectrics and Its Application of Ministry of Education, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, P. R. China

Received:2014-07-07 Revised:2014-09-01 Online:2015-02-01 Published:2014-10-20
Contact: CHEN Qingguo, E-mail:qgchen@263.net;HAN Baozhong, E-mail:hbzhlj@163.com E-mail:qgchen@263.net;hbzhlj@163.com
Supported by:
Supported by the National Basic Research Program of China(No.2012CB723308), the National Natural Science Foundation of China(Nos.51337002, 50977019), the Doctoral Foundation of the Ministry of Education of China(No.20112303110005) and the Science Foundation for Distinguished Young Scholar of Heilongjiang Province, China(No.JC201206).

Abstract

Abstract:

A theoretical investigation on the dielectric insulation mechanism of sulfur hexafluoride(SF₆) and its potential alternative gases at the atomic and molecular levels was made. The electronic structures of the molecules of them were calculated at the B3LYP/6-311+G(d,p) level. The HOMO-LUMO energy gaps, ionization potentials, electron affinities, and dipole moments of the studied molecules at the ground state were obtained. The 11 isomerization reactions, with the harmonic vibration frequencies of the equilibrium geometries and the minimum energy path by the intrinsic reaction coordinate theory, were also obtained at the same level. The results show that the insulation gas, with the larger HOMO-LUMO energy gap, the higher ionization potential and the stronger electron affinity, can increase the dielectric breakdown strength efficiently, which is in good agreement with the available experimental finding. We suggested that the molecule with isomerization reaction occurring can dissipate the energy of hot electrons availably, which is favorable to the dielectric breakdown strength increasing for the SF₆ potential alternative gas.

Key words: Dielectric breakdown strength, Sulfur hexafluoride, Transition state, Mechanism

ZHANG Hui, SHANG Yan, CHEN Qingguo, HAN Baozhong. Theoretical Studies on Dielectric Breakdown Strength Increasing Mechanism of SF₆ and Its Potential Alternative Gases[J]. Chemical Research in Chinese Universities, 2015, 31(1): 123-129.

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Theoretical Studies on Dielectric Breakdown Strength Increasing Mechanism of SF₆ and Its Potential Alternative Gases

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