Citation: Yuhao Zhou, Siyuan Wu, Xiaozhe Ren, Hongjin Li, Shu Li, Tianying Yan. Effects of salt fraction on the Na⁺ transport in salt-in-ionic liquid electrolytes[J]. Chinese Chemical Letters, ;2025, 36(6): 110048. doi: 10.1016/j.cclet.2024.110048 shu

Effects of salt fraction on the Na⁺ transport in salt-in-ionic liquid electrolytes

Institute of New Energy Material Chemistry, School of Materials Science and Engineering, Nankai University, Tianjin 300350, China

shuli@nankai.edu.cn

tyan@nankai.edu.cn

Received Date: 23 January 2024
Revised Date: 15 May 2024
Accepted Date: 24 May 2024
Available Online: 29 May 2024

Figures(4)

In the practical operations of the sodium ion (Na⁺) batteries (SIBs), the fast transport of Na⁺ is desired for the rate performance, because the other ions in an electrolyte are electrochemically inert. In this study, we use molecular dynamics simulations to investigate the partial conductivity of Na⁺ (σ_Na⁺) in the salt-in-ionic liquid electrolytes (SILEs) composed of 1-ethyl-3-methylimidazolium (EMIM⁺) and bis(fluorosulfonyl)imide (FSI⁻) with various molar fraction of NaFSI. The simulations show that while the ionic conductivity of the SILE decreases monotonically with the increase of salt fraction of NaFSI, σ_Na⁺ peaks in the SILE with 0.5 molar fraction of NaFSI. Detailed analyses indicate that with the increase of salt fraction, the coordination structure of FSI⁻ around Na⁺ changed from bidentate manner to monodentate manner which weakens the binding of FSI⁻ to Na⁺. The effects are two folds. On one hand, the increased monodentate coordinations cause a large aggregate that hinders the transport of Na⁺ within the aggregate; on the other hand, the large aggregate captures most FSI⁻ to form percolating ion network, and thus leaves a small portion of Na⁺’s that are not in the large aggregate to be more "free" to transport in the SILE.
- Sodium ion batteries,
- Partial conductivity of Na⁺,
- Transference number,
- Aggregates,
- Molecular dynamics simulations
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Effects of salt fraction on the Na+ transport in salt-in-ionic liquid electrolytes

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通讯作者: 陈斌, bchen63@163.com

Effects of salt fraction on the Na⁺ transport in salt-in-ionic liquid electrolytes