Oxidation potentials of functionalized sulfone solvents for high-voltage Li-ion batteries: a computational study.

New electrolytes with large electrochemical windows are needed to meet the challenge for high-voltage Li-ion batteries. Sulfone as an electrolyte solvent boasts of high oxidation potentials. Here we examine the effect of multiple functionalization on sulfone's oxidation potential. We compute oxidation potentials for a series of sulfone-based molecules functionalized with fluorine, cyano, ester, and carbonate groups by using a quantum chemistry method within a continuum solvation model. We find that multifunctionalization is a key to achieving high oxidation potentials. This can be realized through either a fluorether group on a sulfone molecule or sulfonyl fluoride with a cyano or ester group.