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Structure and Dynamics of the Lithium-Ion Solvation Shell in Ureas
Xiaobing Chen1, Kristen D Fulfer1,2, Kaylee T Woodard1
1Department of Chemistry , Louisiana State University , Baton Rouge , Louisiana 70803 , United States.
The Journal of Physical Chemistry. B
|October 29, 2019
Summary
Tertiary amides like ureas offer stable alternatives for lithium-ion battery electrolytes. Their rigid structure influences lithium-ion solvation dynamics, providing a simpler framework for understanding electrolyte behavior.
Area of Science:
- Electrochemistry
- Materials Science
- Physical Chemistry
Background:
- Lithium-ion batteries are crucial for modern energy storage.
- Organic carbonates are common electrolytes, but less thermally stable.
- Tertiary amides, like ureas, offer potential as stable electrolyte solvents.
Purpose of the Study:
- Investigate lithium-ion solvation in urea-based electrolytes.
- Compare urea electrolytes to traditional organic carbonate electrolytes.
- Understand how urea structure affects solvation shell dynamics.
Main Methods:
- Steady-state and time-resolved infrared spectroscopy.
- Ab-initio computational modeling.
- Analysis of lithium salt solutions in various ureas.
Main Results:
- Urea solvation shells exhibit a tetrahedral structure, similar to organic solvents.
- Cation solvation shell dynamics show picosecond motion attributed to tetrahedral deformation.
- Deformation dynamics are influenced by urea size due to amide bond rigidity.
Conclusions:
- Ureas share similarities with organic carbonates but offer a more rigid structure.
- The rigid urea framework simplifies the interpretation of vibrational spectroscopy data.
- Ureas represent a promising class of solvents for advanced lithium-ion battery electrolytes.
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