Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 19, Pages 5840-5846Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b02543
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Funding
- Amar G. Bose Research Grant
- Centre for Doctoral Training on Theory and Simulation of Materials at Imperial College London - EPSRC [EP/L015579/1]
- Thomas Young Centre [TYC-101]
- Imperial College-MIT seed fund
- EPSRC [EP/H004319/1] Funding Source: UKRI
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One challenge in developing the next generation of lithium-ion batteries is the replacement of organic electrolytes, which are flammable and most often contain toxic and thermally unstable lithium salts, with safer, environmentally friendly alternatives. Recently developed water-in-salt electrolytes (WiSEs), which are nonflammable, nontoxic, and also have enhanced electrochemical stability, are promising alternatives. In this work, we develop a simple modified Poisson-Fermi theory for WiSEs, which demonstrates the fine interplay between electrosorption, solvation, and ion correlations. The phenomenological parameters are extracted from molecular dynamics simulations, also performed here. The theory reproduces the WiSEs' electrical double-layer structure with remarkable accuracy.
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