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Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
Published on: December 20, 2016
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Cation effect on small phosphonium based ionic liquid electrolytes with high concentrations of lithium salt
Fangfang Chen1, Robert Kerr1, Maria Forsyth1
1Institute for Frontier Materials, Deakin University, Burwood Campus, Burwood, VIC 3125, Australia.
The Journal of Chemical Physics
|October 12, 2018
Summary
This study uses molecular dynamics simulations to explore phosphonium-based ionic liquids with high salt concentrations for advanced battery electrolytes. Cation structure significantly impacts ion dynamics and local ordering, crucial for battery performance.
Area of Science:
- Electrochemistry
- Materials Science
- Computational Chemistry
Background:
- High alkali salt concentrations in ionic liquids enhance electrochemical properties for lithium and sodium batteries.
- Fundamental computational studies of these concentrated systems are lacking.
- Phosphonium-based ionic liquids with high alkali metal ion concentrations show experimental promise.
Purpose of the Study:
- To theoretically explore phosphonium-based ionic liquids with high salt concentrations.
- To investigate the effect of cation structure on local structuring and ion dynamics.
- To understand the relationship between ion dynamics and electrochemical properties.
Main Methods:
- Molecular dynamics simulations were performed.
- Four small phosphonium-based ionic liquids were studied.
- A high concentration of 50 mol.% LiFSI salt was used.
Main Results:
- Cation structure was found to influence local ion structuring.
- Ion diffusional and rotational dynamics were affected by cation structure.
- These dynamics are closely linked to electrochemical properties.
Conclusions:
- Computational insights into phosphonium-based ionic liquids are valuable for battery electrolyte development.
- Cation design is a key factor in optimizing ion transport in concentrated electrolytes.
- Further theoretical exploration can guide experimental improvements in battery technology.
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