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

Chem Commun (Camb). 2017 Aug 31;53(71):9942-9945. doi: 10.1039/c7cc05317g.

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.