Boron-doped Fullerene for Metal ion-based Electrolytes in Cyclic Carbonates

Abstract

Rechargeable metal-ion batteries drive today’s portable electronics, electric vehicles, and large-scale energy storage solutions. Their efficiency relies on the electrolyte, which enables Li⁺ ions transport between the electrodes during battery charging and discharging. High conductivity, wide voltage stability, and electrode compatibility are essential features of a good electrolyte. Using mixtures of solvents with complementary properties can significantly improve its overall performance.1 In this study Boron-doped heterofullerenes such as C59B and C58B2 form stable lithium, sodium, and magnesium salts with stable oxidation potential which significantly enhance ion transport in cyclic carbonate electrolytes. The first-principles calculations show improved conductivity and solvent stability compared to conventional BF4−-based salts. Notably, the modelled salt also suppresses EC decomposition, indicating strong potential for advanced electrolyte design.2 Further addition of electrolyte additive specifically boron-based enhances the solvation and transport properties.3,4 Additionally we intend to understand the effect of heterofullerene i.e. C59B functionalized with –CHO group in ion-transport and related transport and solvation properties of metal-ions in organic solvents such as EC (ethylene carbonate) and PC (propylene carbonate) electrolyte as an electrolyte additive. This demonstrates how the additives significantly influence cation – anion interactions and solvation structures by modulating ion pairing, interaction energies, and overall ion-transport behaviour.