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Issue 35, 2015
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Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents

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Abstract

Li–air batteries are very promising candidates for powering future mobility, but finding a suitable electrolyte solvent for this technology turned out to be a major problem. We present a systematic computational investigation of the known chemical space for possible Li–air electrolyte solvents. It is shown that the problem of finding better Li–air electrolyte solvents is not only – as previously suggested – about maximizing Li+ and O2 solubilities, but also about finding the optimal balance of these solubilities with the viscosity of the solvent. As our results also show that trial-and-error experiments on known chemicals are unlikely to succeed, full chemical sub-spaces for the most promising compound classes are investigated, and suggestions are made for further experiments. The proposed screening approach is transferable and robust and can readily be applied to optimize electrolytes for other electrochemical devices. It goes beyond the current state-of-the-art both in width (considering the number of compounds screened and the way they are selected), as well as depth (considering the number and complexity of properties included).

Graphical abstract: Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents

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Supplementary files

Article information


Submitted
21 May 2015
Accepted
19 Jul 2015
First published
27 Jul 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 22596-22603
Article type
Paper
Author version available

Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents

T. Husch and M. Korth, Phys. Chem. Chem. Phys., 2015, 17, 22596
DOI: 10.1039/C5CP02937F

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