Oxidation Potentials of Functionalized Sulfone Solvents for High-Voltage Li-Ion Batteries: A Computational Study
- 21 February 2012
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 116 (10), 3235-3238
- https://doi.org/10.1021/jp211619y
Abstract
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.Keywords
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