On the thickness of the double layer in ionic liquids

被引：40

作者：

Ruzanov, Anton ^{[1
]}

Lembinen, Meeri ^{[2
]}

Jakovits, Pelle ^{[3
]}

Srirama, Satish N. ^{[3
]}

Voroshylova, Iuliia V. ^{[4
,5
]}

Cordeiro, M. Nataia D. S. ^{[4
]}

Pereira, Carlos M. ^{[5
]}

Rossmeisl, Jan ^{[6
]}

Ivanistsev, Vladislav B. ^{[1
]}

机构：

[1] Univ Tartu, Inst Chem, Ravila 14a, EE-50411 Tartu, Estonia

[2] Univ Tartu, Inst Phys, Ostwald Str 1, EE-50411 Tartu, Estonia

[3] Univ Tartu, Inst Comp Sci, Mobile & Cloud Comp Lab, J Liivi 2, EE-50409 Tartu, Estonia

[4] Univ Porto, Fac Ciencias, Dept Quim & Bioquim, LAQV REQUIMTE, Rua Campo Alegre, P-4169007 Porto, Portugal

[5] Univ Porto, Fac Ciencias, Dept Quim & Bioquim, CIQ UP, Rua Campo Alegre, P-4169007 Porto, Portugal

[6] Univ Copenhagen, Dept Chem, Univ Pk 5, DK-2100 Copenhagen, Denmark

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2018年 / 20卷 / 15期

基金：

英国工程与自然科学研究理事会;

关键词：

ELECTRICAL DOUBLE-LAYER; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS SIMULATIONS; DIFFERENTIAL CAPACITANCE; CHEMICAL-COMPOSITION; INTERFACIAL STRUCTURE; ELECTRONIC-STRUCTURE; CARBON ELECTRODES; CHARGED SURFACES; GLASSY-CARBON;

D O I：

10.1039/c7cp07939g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 (EMImBF(4)) 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.

引用

页码：10275 / 10285

页数：11

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