Double layer in ionic liquids: Temperature effect and bilayer model
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Double layer in ionic liquids : Temperature effect and bilayer model. / Ers, Heigo; Voroshylova, Iuliia; Pikma, Piret; Ivanistsev, Vladislav B.
In: Journal of Molecular Liquids, Vol. 363, 119747, 01.10.2022.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Double layer in ionic liquids
T2 - Temperature effect and bilayer model
AU - Ers, Heigo
AU - Voroshylova, Iuliia
AU - Pikma, Piret
AU - Ivanistsev, Vladislav B.
PY - 2022/10/1
Y1 - 2022/10/1
N2 - This work describes the effect of potential and temperature on the grapheneionic liquid (EMImBF4) interfacial structure and properties with the focus on a novel phenomenon of ionic saturation. We apply classical molecular dynamics simulations to reproduce well-known phenomena of overscreening, mono -layer formation, and temperature-induced smearing of the interfacial structure. Using quantum density functional theory calculations, we show how quantum capacitance dampens the influence of temperature and improves the agreement with the experimental data. Using a bilayer model, we study characteristic features of capacitance-potential dependence and relate them to the changes in interfacial structure. These insights are of fundamental and practical importance for the application of similar interfaces in electrochemical energy storage and transformation devices such as capacitors and actuators. (C) 2022 The Authors. Published by Elsevier B.V.
AB - This work describes the effect of potential and temperature on the grapheneionic liquid (EMImBF4) interfacial structure and properties with the focus on a novel phenomenon of ionic saturation. We apply classical molecular dynamics simulations to reproduce well-known phenomena of overscreening, mono -layer formation, and temperature-induced smearing of the interfacial structure. Using quantum density functional theory calculations, we show how quantum capacitance dampens the influence of temperature and improves the agreement with the experimental data. Using a bilayer model, we study characteristic features of capacitance-potential dependence and relate them to the changes in interfacial structure. These insights are of fundamental and practical importance for the application of similar interfaces in electrochemical energy storage and transformation devices such as capacitors and actuators. (C) 2022 The Authors. Published by Elsevier B.V.
KW - Graphene
KW - Differential capacitance
KW - Temperature dependence
KW - Interfacial structure
KW - Molecular dynamics
KW - Electrical double layer
KW - tetrafluoroborate
KW - 1-ethyl-3-methylimidazolium
KW - ELECTRICAL DOUBLE-LAYER
KW - DIFFERENTIAL CAPACITANCE
KW - FORCE-FIELD
KW - ELECTRODE
KW - INTERFACE
KW - SURFACE
KW - SUPERCAPACITORS
KW - 1ST-PRINCIPLES
KW - SPECTROSCOPY
KW - SIMULATIONS
U2 - 10.1016/j.molliq.2022.119747
DO - 10.1016/j.molliq.2022.119747
M3 - Journal article
VL - 363
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
SN - 0167-7322
M1 - 119747
ER -
ID: 322273462