On the thickness of the double layer in ionic liquids. Issue 15 (29th March 2018)

• Record Type: Journal Article
• Authors: Ruzanov, Anton; Lembinen, Meeri; Jakovits, Pelle; Srirama, Satish N.; Voroshylova, Iuliia V.; Cordeiro, M. Natália D. S.; Pereira, Carlos M.; Rossmeisl, Jan; Ivaništšev, Vladislav B.
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 15(2018)
• Page Start: 10275
• Page End: 10285
• Publication Date: 2018-03-29
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp07939g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The Au(111)|BF4 − interface model in which BF4 − reorients and spontaneously dissociates at surface coverage θ = 1/3. 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.