Transport in Superconcentrated LiPF6 and LiBF4/Propylene Carbonate Electrolytes
By Julian Self, K. Fong, Kristin A. Persson. ACS Energy Letters, 2019
141 citations recorded by the source corpus.
Superconcentrated electrolytes for lithium-ion batteries have shown promise in circumventing certain limitations of conventional carbonate electrolytes at lower concentrations while introducing new challenges such as decreased conductivity. We use molecular dynamics simulations with diffusion and residence time analyses to elucidate the main modes of transport of LiPF6 and LiBF4 in propylene carbonate at concentrations ranging from 1 to 3 M. Notably, we find that the Li+ mode of diffusion with respect to its surrounding propylene carbonate solvation shell is a mix of vehicular and structural diffusion at all studied concentrations, exhibiting a small increase toward structural diffusion in the superconcentrated regimes. Furthermore, and important for future strategies toward improved conductivity, we find that the Li+ ions associated with PF6– anions move in an increasingly vehicular manner as the salt concentration is increased, while the Li+ ions associated with BF4– anions move in an increasingly struc...
Subfields: Automotive Engineering, Electrical and Electronic Engineering
View Paper: https://www.semanticscholar.org/paper/fe8290cfad22de4647f8a7329ebdec878c6bde60
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In Automotive Engineering
- Chunsheng Wang
- Oleg Borodin
- Julian Self
- Kang Xu
- Kristin A. Persson
- Yi Cui
- Qiang Zhang
- Arthur Wald Cresce
In Electrical and Electronic Engineering
- Chunsheng Wang
- Kang Xu
- Oleg Borodin
- Julian Self
- Kristin A. Persson
- Qiang Zhang
- Arthur Wald Cresce
- Yi Cui
Citations in the corpus
- Uncharted Waters: Super-Concentrated Electrolytes (2020, background): “Unlike glymes, a similar contribution of the vehicular and structural was observed for the carbonate-based electrolytes (Figure 9A) in salt-in-solvent and solvated-salts regimes (up to 3 M) and in the solvent-in-salt regime for the AN-based electrolytes.(42,60,61,69,70) Figure 9B demonstrates how th”