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

Abstract 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 ioni...

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Autores principales:	Amine Bouibes, Soumen Saha, Masataka Nagaoka
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0dbbbf22c1aa4658940f00aaa8d201e8
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spelling	oai:doaj.org-article:0dbbbf22c1aa4658940f00aaa8d201e82021-12-02T13:34:10ZTheoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes10.1038/s41598-020-79038-y2045-2322https://doaj.org/article/0dbbbf22c1aa4658940f00aaa8d201e82020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-79038-yhttps://doaj.org/toc/2045-2322Abstract 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.Amine BouibesSoumen SahaMasataka NagaokaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-10 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Amine Bouibes Soumen Saha Masataka Nagaoka Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
description	Abstract 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.
format	article
author	Amine Bouibes Soumen Saha Masataka Nagaoka
author_facet	Amine Bouibes Soumen Saha Masataka Nagaoka
author_sort	Amine Bouibes
title	Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
title_short	Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
title_full	Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
title_fullStr	Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
title_full_unstemmed	Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
title_sort	theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/0dbbbf22c1aa4658940f00aaa8d201e8
work_keys_str_mv	AT aminebouibes theoreticallypredictingthefeasibilityofhighlyfluorinatedethersaspromisingdiluentsfornonflammableconcentratedelectrolytes AT soumensaha theoreticallypredictingthefeasibilityofhighlyfluorinatedethersaspromisingdiluentsfornonflammableconcentratedelectrolytes AT masatakanagaoka theoreticallypredictingthefeasibilityofhighlyfluorinatedethersaspromisingdiluentsfornonflammableconcentratedelectrolytes
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Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes

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