Effects of Anion on Liquid Structures of Ionic Liquids at Graphene Electrode Interface Analyzed by Molecular Dynamics Simulations

被引：8

作者：

Tsuzuki, Seiji ^{[1
]}

Nakamura, Takenobu ^{[1
]}

Morishita, Tetsuya ^{[1
]}

Shinoda, Wataru ^{[2
]}

Seki, Shiro ^{[3
]}

Umebayashi, Yasuhiro ^{[4
]}

Ueno, Kazuhide ^{[5
]}

Dokko, Kaoru ^{[5
,6
]}

Watanabe, Masayoshi ^{[5
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CD FMat, 1-1-1 Umezono, Tsukuba, Ibaraki 3058568, Japan

[2] Nagoya Univ, Dept Chem Mat, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648603, Japan

[3] Kogakuin Univ, Sch Adv Engn, Dept Environm Chem & Chem Engn, 2665-1 Nakano Machi, Hachioji, Tokyo 1920015, Japan

[4] Niigata Univ, Grad Sch Sci & Technol, 8050 Ikarashi,2 No Cho, Niigata 9502181, Japan

[5] Yokohama Natl Univ, Dept Chem & Biotechnol, Hodogaya Ku, 79-5 Tokiwadai, Yokohama, Kanagawa 2408501, Japan

[6] Kyoto Univ, Unit Elements Strategy Initiat Catalysts & Batter, Kyoto 6158510, Japan

来源：

BATTERIES & SUPERCAPS | 2020年 / 3卷 / 07期

基金：

日本科学技术振兴机构;

关键词：

Electrode; interface; ion density; ionic liquids; molecular dynamics; SUM-FREQUENCY GENERATION; DOUBLE-LAYER STRUCTURE; SURFACE; PYRROLIDINIUM; CAPACITANCE; HYSTERESIS; CATION;

D O I：

10.1002/batt.201900197

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Molecular dynamics simulations of ionic liquids composed of N-propyl-N-methylpyrrolidinium cation ([pmpyro](+)) with (CF3SO2)(2)N- ([TFSA](-)), (FSO2)(2)N- ([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 angstrom, respectively.

引用

页码：658 / 667

页数：10

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