Issue 71, 2017

Li@organic superhalogens: possible electrolytes in Li-ion batteries

Abstract

Inorganic superhalogens are commonly used as anionic counterparts in Li-ion batteries. In an endeavour to prepare better electrolytes, we have modelled the anionic part with different organic heterocyclic-based superhalogens. First principles calculations on those organic superhalogens reveal that the Li-binding energy is at par with that of the Li-salt of a common electrolyte. Out of five different halogen free organic heterocycles, Li[C3BN2(NO2)4] and Li[C2BNO(NO2)3] are found to be mostly suitable as electrolytes in Li-ion batteries. Molecular dynamics simulation studies on C2BNO(NO2)3, C3BN2(NO2)4, Li[C2BNO(NO2)3] and Li[C3BN2(NO2)4] also reveal that the structures are dynamically stable.

Graphical abstract: Li@organic superhalogens: possible electrolytes in Li-ion batteries

Supplementary files

Article information

Article type
Communication
Submitted
10 Jul 2017
Accepted
14 Aug 2017
First published
14 Aug 2017

Chem. Commun., 2017,53, 9942-9945

Li@organic superhalogens: possible electrolytes in Li-ion batteries

G. Naaresh Reddy, R. Parida and S. Giri, Chem. Commun., 2017, 53, 9942 DOI: 10.1039/C7CC05317G

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