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Interfacial structure and differential capacitance of ionic liquid/graphite interface: A perturbed-chain SAFT density functional theory study
National & Local Joint Engineering Research Center for Deep Utilization Technology of Rock-salt Resource, Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huaian 223003, China.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science. State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, China.ORCID iD: 0000-0002-3201-8323
National & Local Joint Engineering Research Center for Deep Utilization Technology of Rock-salt Resource, Faculty of Chemical Engineering, Huaiyin Institute of Technology, Huaian 223003, China.
State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, Nanjing 210009, China.
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2020 (English)In: Journal of Molecular Liquids, ISSN 0167-7322, E-ISSN 1873-3166, Vol. 310, article id 113199Article in journal (Refereed) Published
Abstract [en]

The perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) was combined with the electrostatic free energy from the mean spherical approximation (MSA) theory, and applied to represent densities of pure imidazolium ionic liquids (ILs) with anion [BF4]−. The PC-SAFT parameters of cations were linearized with their molar mass and obtained by simultaneously fitting the model predictions to experimental densities of some ILs. The PC-SAFT-MSA model provides accurate correlations and predictions of densities comparing with experimental data. Then a classical density functional theory (DFT) was developed based on PC-SAFT-MSA. The DFT model was applied to explore the structure and differential capacitance of the electrical double layer (EDL) in ILs on graphite. The model predicts similar density profiles for both cation and anion on a neutral surface, and layered structure with alternating layers of cations and anions on a charged surface. The charge inversion phenomena were also studied based on ion distributions. We further studied the effects of the alkyl chain length, temperature and non-electrostatic solid-fluid interactions on the differential capacitance of the EDL. The model provides bell-shaped differential capacitance curves. The peak positions of differential capacitance curves shift toward positive potentials as ions size asymmetry increases in agreement with previous experiments and simulations studies. The maximum capacitance decreases with increasing alkyl chain length as well as increasing temperature.

Place, publisher, year, edition, pages
Elsevier, 2020. Vol. 310, article id 113199
Keywords [en]
Ionic liquid, Differential capacitance, Electrical double layer, PC-SAFT, Density functional theory
National Category
Energy Engineering
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-78779DOI: 10.1016/j.molliq.2020.113199Scopus ID: 2-s2.0-85084338722OAI: oai:DiVA.org:ltu-78779DiVA, id: diva2:1428259
Note

Validerad;2020;Nivå 2;2020-05-18 (johcin)

Available from: 2020-05-05 Created: 2020-05-05 Last updated: 2020-05-18Bibliographically approved

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Sun, YunhaoJi, Xiaoyan

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