Effects of Anion on Liquid Structures of Ionic Liquids at Graphene Electrode Interface Analyzed by Molecular Dynamics Simulations
Effects of Anion on Liquid Structures of Ionic Liquids at Graphene Electrode Interface Analyzed by Molecular Dynamics Simulations
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DOI：
10.1002/batt.201900197
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发表时间：
2020-03
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影响因子：
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通讯作者：
S. Tsuzuki;Takenobu Nakamura;T. Morishita;W. Shinoda;S. Seki;Y. Umebayashi;K. Ueno;Kaoru Dokko;M. Watanabe
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文献类型：
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作者：
S. Tsuzuki;Takenobu Nakamura;T. Morishita;W. Shinoda;S. Seki;Y. Umebayashi;K. Ueno;Kaoru Dokko;M. Watanabe
对N-丙基-N-甲基吡咯烷鎓阳离子（[pmpyro]+）与（CF 3SO 2）2N−（[TFSA]−）、（FSO 2）2N−（[FSA] −）、CF 3SO 3 −、CF 3CO 2 −和PF 6 −阴离子夹在两个带电荷的石墨烯片层中形成的离子液体进行了分子动力学模拟，结果表明石墨烯片层附近的液体结构强烈依赖于阴离子.当离子液体与带电荷的石墨烯片夹在一起时，观察到长程电荷有序结构。尽管带电石墨烯片附近的阳离子和阴离子密度的振荡幅度通过石墨烯片上的电荷的增加而增强，但是来自石墨烯片的电荷有序结构的范围没有很大变化。在[pmpyro][TFSA]、[pmpyro][FSA]、[pmpyro][CF 3SO 3]、[pmpyro][CF 3CO 2]和[pmpyro][PF 6]离子液体中观察到的来自带电石墨烯片的电荷有序结构的范围分别为约40、80、60、60和100 nm。
Molecular dynamics simulations of ionic liquids composed ofN‐propyl‐N‐methylpyrrolidinium cation ([pmpyro]+) with (CF3SO2)2N−([TFSA]−), (FSO2)2N−([FSA]−), CF3SO3−, CF3CO2−and PF6−anions sandwiched by two charged graphene sheets show that the liquid structures near graphene sheets depend strongly on anion. Long‐range charge ordering structures were observed when the ionic liquids were sandwiched with charged graphene sheets. Although the magnitude of the oscillation of cation and anion densities near charged graphene sheets is enhanced by the increase of the charges on the graphene sheets, the range of the charge‐ordering structures from the graphene sheets does not largely change. The ranges of the charge‐ordering structures from charged graphene sheets observed in the [pmpyro][TFSA], [pmpyro][FSA], [pmpyro][CF3SO3], [pmpyro][CF3CO2] and [pmpyro][PF6] ionic liquids are approximately 40, 80, 60, 60 and 100 Å, respectively.