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Molecules 2017, 22(2), 241; doi:10.3390/molecules22020241

The Influence of Anion Shape on the Electrical Double Layer Microstructure and Capacitance of Ionic Liquids-Based Supercapacitors by Molecular Simulations

1,2
,
1,2,3,* and 1,2
1
State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
2
Nano Interface Centre for Energy, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
3
Shenzhen Research Institute of Huazhong University of Science and Technology, Shenzhen 518057, China
*
Author to whom correspondence should be addressed.
Academic Editor: Hua Zhao
Received: 4 January 2017 / Revised: 25 January 2017 / Accepted: 2 February 2017 / Published: 16 February 2017
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Abstract

Room-temperature ionic liquids (RTILs) are an emerging class of electrolytes for supercapacitors. In this work, we investigate the effects of different supercapacitor models and anion shape on the electrical double layers (EDLs) of two different RTILs: 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([Emim][Tf2N]) and 1-ethyl-3-methylimidazolium 2-(cyano)pyrrolide ([Emim][CNPyr]) by molecular dynamics (MD) simulation. The EDL microstructure is represented by number densities of cations and anions, and the potential drop near neutral and charged electrodes reveal that the supercapacitor model with a single electrode has the same EDL structure as the model with two opposite electrodes. Nevertheless, the employment of the one-electrode model without tuning the bulk density of RTILs is more time-saving in contrast to the two-electrode one. With the one-electrode model, our simulation demonstrated that the shapes of anions significantly imposed effects on the microstructure of EDLs. The EDL differential capacitance vs. potential (C-V) curves of [Emim][CNPyr] electrolyte exhibit higher differential capacitance at positive potentials. The modeling study provides microscopic insight into the EDLs structure of RTILs with different anion shapes. View Full-Text
Keywords: supercapacitor model; ion shape; carbon electrode; interfacial structure; capacitance supercapacitor model; ion shape; carbon electrode; interfacial structure; capacitance
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Chen, M.; Li, S.; Feng, G. The Influence of Anion Shape on the Electrical Double Layer Microstructure and Capacitance of Ionic Liquids-Based Supercapacitors by Molecular Simulations. Molecules 2017, 22, 241.

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