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Ion Transport in Super-Concentrated Aqueous Electrolytes for Lithium-Ion Batteries

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Title
Ion Transport in Super-Concentrated Aqueous Electrolytes for Lithium-Ion Batteries
Author(s)
Jonggu Jeon; Minhaeng Cho
Publication Date
2021-11-04
Journal
Journal of Physical Chemistry C, v.125, no.43, pp.23622 - 23633
Publisher
American Chemical Society
Abstract
© 2021 American Chemical Society.Water-in-salt electrolytes (WiSEs) are a safer alternative to conventional organic electrolytes in battery applications because of their nonflammable nature. The electrochemical performance of these concentrated aqueous solutions of Li electrolytes critically depends on their high electrical conductivity at saturation. Still, the underlying molecular mechanism of Li-ion transport has not yet been clearly elucidated. To better understand this, we investigate four types of predominant atomic interactions and dynamics involving Li ions, anionic oxygen atoms (OT), and atoms of water molecules (OW) in the WiSE made of lithium bis(trifluoromethanesulfonyl)imide with molecular dynamics simulation and theoretical analysis. We present the distribution of atomic composition in the first solvation shells of these atoms and water molecules, thermodynamic stabilities of the contact atom pairs, their lifetimes based on the reactive flux time correlation function and the transition state theory analyses, and the correlation of the Li-ion mobility with the local solvation environment and its dynamics. We find that Li ions follow heterogeneous trajectories on the sub-nanosecond time scale consisting of distinctive water-rich and anion-rich segments, switching between a vehicle-type and a hopping-type mechanism in respective regions. The Li···OW contact pair is slightly more stable than Li···OT at saturation, and this subtle balance appears responsible for the fast Li-ion transport in this class of WiSE.
URI
https://pr.ibs.re.kr/handle/8788114/10964
DOI
10.1021/acs.jpcc.1c07382
ISSN
1932-7447
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > 1. Journal Papers (저널논문)
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