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Lithium ion solvation and diffusion in bulk organic electrolytes from first-principles and classical reactive
Mitchell T Ong1, Osvalds Verners, Erik W Draeger
1Materials Science Division, §Center for Applied Scientific Computing, and ∥Physics Division, Lawrence Livermore National Laboratory , Livermore, California 94550, United States .
The Journal of Physical Chemistry. B
|December 20, 2014
Summary
Lithium-ion battery electrolytes were studied using molecular dynamics. Li-ion solvation and diffusion were analyzed in ethylene carbonate (EC) and ethyl methyl carbonate (EMC) solvents, informing electrolyte design.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Lithium-ion battery performance hinges on electrolyte ionic conductivity.
- Ionic conductivity is dictated by Li-ion migration speed and solvation structure.
- Solvent choice critically affects Li-ion solvation and diffusivity.
Purpose of the Study:
- To investigate Li-ion solvation and diffusion in organic solvents.
- To examine ethylene carbonate (EC), ethyl methyl carbonate (EMC), and EC/EMC mixtures.
- To correlate solvation structure with Li-ion transport properties.
Main Methods:
- First-principles molecular dynamics simulations were employed.
- Analysis focused on Li-ion and PF6(-) anion solvation shells.
- Diffusion coefficients for Li ions were calculated.
Main Results:
- Li ions exhibit tetrahedral coordination, influenced by solvent type (EC, EMC) and PF6(-) anion presence.
- Solvation involves carbonyl/ether oxygen atoms; Li(+) prefers specific structures based on the solvent.
- Higher Li-ion diffusion coefficients were observed in EMC compared to EC, correlating with solvation strength.
Conclusions:
- The study elucidates Li-ion solvation structures and their impact on diffusivity in organic electrolytes.
- PF6(-) anion shows higher diffusivity due to weaker solvation.
- Findings provide insights for designing advanced electrolytes to enhance Li-ion battery performance.
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