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

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 t...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2017-08, Vol.53 (71), p.9942-9945
Main Authors: Naaresh Reddy, G, Parida, Rakesh, Giri, Santanab
Format: Article
Language:English
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Summary: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[C BN (NO ) ] and Li[C BNO(NO ) ] are found to be mostly suitable as electrolytes in Li-ion batteries. Molecular dynamics simulation studies on C BNO(NO ) , C BN (NO ) , Li[C BNO(NO ) ] and Li[C BN (NO ) ] also reveal that the structures are dynamically stable.
ISSN:1359-7345
1364-548X
DOI:10.1039/c7cc05317g