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

Seiji Tsuzuki, Takenobu Nakamura, Tetsuya Morishita, Wataru Shinoda, Shiro Seki, Yasuhiro Umebayashi, Kazuhide Ueno, Kaoru Dokko, Masayoshi Watanabe

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)658-667
Number of pages10
JournalBatteries and Supercaps
Volume3
Issue number7
DOIs
Publication statusPublished - Jul 1 2020
Externally publishedYes

Keywords

  • Electrode
  • interface
  • ion density
  • ionic liquids
  • molecular dynamics

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Electrical and Electronic Engineering
  • Electrochemistry

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