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Solvation Structures and Transport Mechanisms of Cations in Water-in-Bisalt Electrolytes for High-Concentration Lithium-Ion Batteries Revealed by Molecular Dynamics Simulations

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Title
Solvation Structures and Transport Mechanisms of Cations in Water-in-Bisalt Electrolytes for High-Concentration Lithium-Ion Batteries Revealed by Molecular Dynamics Simulations
Author(s)
Anahita Khammari; Jonggu Jeon; Minhaeng Cho
Publication Date
2024-06
Journal
The Journal of Physical Chemistry B, v.128, no.23, pp.5735 - 5745
Publisher
American Chemical Society
Abstract
The development of safe and cost-effective electrolytes for rechargeable batteries is currently underway. While water-based electrolytes hold promise, their restricted electrochemical stability window poses a challenge. Combining multiple ionic species emerges as a promising strategy to broaden this stability window and optimize Li-ion battery performance. This study focuses on dual-cation electrolytes, which blend lithium and potassium acetates to enhance the electrochemical characteristics of the solution at high concentrations. We investigated the solvation structure of each ion and its interactions on a molecular level. Our analysis reveals that ion clusters and aggregates are formed through shared acetate and water molecules at high salt concentrations. Furthermore, the residence time analyses of atom pairs indicate that cations diffuse in vehicular mode at low concentrations. In contrast, they switch to a structural mode at high concentrations due to diminishing water content. This study offers a comprehensive model for exploring diverse solvation structures of cations and gaining insights into their diffusion mechanisms within water-in-bisalt electrolytes for aqueous Li-ion batteries.
URI
https://pr.ibs.re.kr/handle/8788114/15266
DOI
10.1021/acs.jpcb.4c02001
ISSN
1520-6106
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > 1. Journal Papers (저널논문)
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