Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 116, Issue 10, Pages 3235-3238Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp211619y
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Funding
- Division of Materials Science and Engineering, Office of Basic Energy Sciences, U.S. Department of Energy
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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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.
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