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Issue 17, 2012
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Novel pseudo-delocalized anions for lithium battery electrolytes

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Abstract

A novel anion concept of pseudo-delocalized anions, anions with distinct positive and negative charge regions, has been studied by a computer aided synthesis using DFT calculations. With the aim to find safer and better performing lithium salts for lithium battery electrolytes two factors have been evaluated: the cation–anion interaction strength via the dissociation reaction LiAn ⇌ Li+ + An and the anion oxidative stability via a vertical ionisation from anion to radical. Based on our computational results some of these anions have shown promise to perform well as lithium salts for modern lithium batteries and should be interesting synthetic targets for future research.

Graphical abstract: Novel pseudo-delocalized anions for lithium battery electrolytes

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Article information


Submitted
02 Dec 2011
Accepted
01 Mar 2012
First published
22 Mar 2012

Phys. Chem. Chem. Phys., 2012,14, 6021-6025
Article type
Paper

Novel pseudo-delocalized anions for lithium battery electrolytes

E. Jónsson, M. Armand and P. Johansson, Phys. Chem. Chem. Phys., 2012, 14, 6021
DOI: 10.1039/C2CP23836E

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