TY - JOUR
T1 - Effects of Anion on Liquid Structures of Ionic Liquids at Graphene Electrode Interface Analyzed by Molecular Dynamics Simulations
AU - Tsuzuki, Seiji
AU - Nakamura, Takenobu
AU - Morishita, Tetsuya
AU - Shinoda, Wataru
AU - Seki, Shiro
AU - Umebayashi, Yasuhiro
AU - Ueno, Kazuhide
AU - Dokko, Kaoru
AU - Watanabe, Masayoshi
N1 - Funding Information:
This work was supported by the ALCA program of Japan Science and Technology Agency (JST), MEXT program “Elements Strategy Initiative to Form Core Research Center” of the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan, and JSPS KAKENHI Grant No. 18H03926 in parts.
Publisher Copyright:
© 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2020/7/1
Y1 - 2020/7/1
N2 - Molecular dynamics simulations of ionic liquids composed of N-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.
AB - Molecular dynamics simulations of ionic liquids composed of N-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.
KW - Electrode
KW - interface
KW - ion density
KW - ionic liquids
KW - molecular dynamics
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U2 - 10.1002/batt.201900197
DO - 10.1002/batt.201900197
M3 - Article
AN - SCOPUS:85108693284
SN - 2566-6223
VL - 3
SP - 658
EP - 667
JO - Batteries and Supercaps
JF - Batteries and Supercaps
IS - 7
ER -