Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids

S. A. Kislenko, Yu O. Moroz, K. Karu, V. B. Ivaništšev, M. V. Fedorov

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    9 Citations (Scopus)

    Abstract

    The maximum density of monolayer packing on a graphene surface is calculated by means of molecular dynamics (MD) for ions of characteristic size and symmetry: 1-butyl-3-methylimidazolium [BMIM]+, tetrabutylammonium [TBA]+, tetrafluoroborate [BF4], dicyanamide [DCA], and bis(trifluoromethane) sulfonimide [TFSI]. The characteristic orientations of ions in a closely packed monolayer are found. It is shown that the formation of a closely packed monolayer is possible for [DCA] and [BF4] anions only at surface charges that exceed the limit of the electrochemical stability of the corresponding ionic liquids. For the [TBA]+ cation, a monolayer structure can be observed at the charge of nearly 30 μC/cm2 attainable in electrochemical experiment.

    Original languageEnglish
    Pages (from-to)999-1005
    Number of pages7
    JournalRussian Journal of Physical Chemistry A
    Volume92
    Issue number5
    DOIs
    Publication statusPublished - 1 May 2018

    Keywords

    • electrical double layer
    • ionic liquid
    • molecular dynamic modeling

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