Issue 15, 2018

On the thickness of the double layer in ionic liquids

Abstract

In this study, we examined the thickness of the electrical double layer (EDL) in ionic liquids using density functional theory (DFT) calculations and molecular dynamics (MD) simulations. We focused on BF4 anion adsorption from the 1-ethyl-3-methylimidazolium tetrafluoroborate (EMImBF4) ionic liquid on the Au(111) surface. At both DFT and MD levels, we evaluated the capacitance–potential dependence for the Helmholtz model of the interface. Using MD simulations, we also explored a more realistic, multilayer EDL model accounting for the ion layering. Concurrent analysis of the DFT and MD results provides a ground for thinking whether the electrical double layer in ionic liquids is one- or multi-ionic-layer thick.

Graphical abstract: On the thickness of the double layer in ionic liquids

Supplementary files

Article information

Article type
Paper
Submitted
25 Nov 2017
Accepted
15 Mar 2018
First published
15 Mar 2018

Phys. Chem. Chem. Phys., 2018,20, 10275-10285

On the thickness of the double layer in ionic liquids

A. Ruzanov, M. Lembinen, P. Jakovits, S. N. Srirama, I. V. Voroshylova, M. N. D. S. Cordeiro, C. M. Pereira, J. Rossmeisl and V. B. Ivaništšev, Phys. Chem. Chem. Phys., 2018, 20, 10275 DOI: 10.1039/C7CP07939G

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