Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes

The practical application of nonflammable highly salt-concentrated (HC) electrolyte is strongly desired for safe Li-ion batteries. Not only experimentalists but also theoreticians are extensively focusing on the dilution approach to address the limitations of HC electrolyte such as low ionic conduct...

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Vydané v:Scientific reports Ročník 10; číslo 1; s. 21966 - 10
Hlavní autori: Bouibes, Amine, Saha, Soumen, Nagaoka, Masataka
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: London Nature Publishing Group UK 15.12.2020
Nature Publishing Group
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639/638/161
639/638/440
639/638/563
Atomic Physics
Batteries
Civil Engineering
Conductivity
Diluents
Electrolytes
Engineering Sciences
Ethers
Flammability
Humanities and Social Sciences
Materials
multidisciplinary
Physics
Quantum Physics
Science
Science (multidisciplinary)
Solvents
ISSN:2045-2322, 2045-2322
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Shrnutí:The practical application of nonflammable highly salt-concentrated (HC) electrolyte is strongly desired for safe Li-ion batteries. Not only experimentalists but also theoreticians are extensively focusing on the dilution approach to address the limitations of HC electrolyte such as low ionic conductivity and high viscosity. This study suggests promising highly-fluorinated ethers to dilute the HC electrolyte based on non-flammable trimethyl phosphate (TMP) solvent. According to the quantum mechanical and molecular dynamics calculations, the fluorinated ether diluents showed a miscibility behavior in HC TMP-based electrolyte. While such miscibility behavior of the diluent with TMP solvent has been significantly enhanced by increasing its degree of fluorination, i.e., the “fluorous effect”, it is remarkable that the self-diffusion constant of Li + and the ionic conductivity should be significantly improved by dilution with bis(1,1,2,2-tetrafluoro ethyl) ether (B2E) and bis(pentafluoro ethyl) ether (BPE) compared to other common hydrofluoroether diluents. In addition, the fluorinated-ether diluents have high ability to form a localized-concentrated electrolyte in HC TMP-based solution, leading to high expectation for the formation of a stable and a compact inorganic SEI film.
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ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-020-79038-y