Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids
- Autores: Kislenko S.1,2, Moroz Y.2, Karu K.3, Ivaništšev V.3, Fedorov M.4
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Afiliações:
- Joint Institute for High Temperatures
- Moscow Institute of Physics and Technology (State University)
- Institute of Chemistry
- Skolkovo Institute of Science and Technology
- Edição: Volume 92, Nº 5 (2018)
- Páginas: 999-1005
- Seção: Physical Chemistry of Surface Phenomena
- URL: https://journals.rcsi.science/0036-0244/article/view/170010
- DOI: https://doi.org/10.1134/S0036024418050187
- ID: 170010
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Resumo
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.
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Sobre autores
S. Kislenko
Joint Institute for High Temperatures; Moscow Institute of Physics and Technology (State University)
Email: M.Fedorov@skoltech.ru
Rússia, Moscow, 125412; Dolgoprudnyi, Moscow oblast, 141700
Yu. Moroz
Moscow Institute of Physics and Technology (State University)
Email: M.Fedorov@skoltech.ru
Rússia, Dolgoprudnyi, Moscow oblast, 141700
K. Karu
Institute of Chemistry
Email: M.Fedorov@skoltech.ru
Estônia, Tartu, 50411
V. Ivaništšev
Institute of Chemistry
Email: M.Fedorov@skoltech.ru
Estônia, Tartu, 50411
M. Fedorov
Skolkovo Institute of Science and Technology
Autor responsável pela correspondência
Email: M.Fedorov@skoltech.ru
Rússia, Skolkovo, Moscow oblast, 143026