Computational comparison of oxidation stability: Sulfones vs. fluorinated sulfones

Du, Fuming; Tuo, Ye; Wu, Yuanzhi; Guo, Gang; Xie, Zili; Zhang, Yong; Xiao, Faxin; Liu, Jianjun

doi:10.1016/j.chemphys.2021.111328

Cited by 3 publications

(11 citation statements)

References 35 publications

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“…Notwithstanding, the incorporation of fluorine in the solvent molecule does not always lead to higher antioxidation, given that the fluorination position and molecular configuration also play an important role. 101,104 For example, the oxidation peak of g-butyrolactone (gGBL, 6.1 V) is 0.2 V higher than that of b-fluoro-g-butyrolactone (b-F-g-BL, 5.9 V). 105 Similarly, the oxidation resistance of fluorinated sulfolane (TMS) is different when fluorine is substituted at different positions.…”

Section: Design Principles Of Fluorinated Solventsmentioning

confidence: 99%

“…105 Similarly, the oxidation resistance of fluorinated sulfolane (TMS) is different when fluorine is substituted at different positions. 104 High temperature. At high temperatures (450 1C), the side reactions between the electrolyte and electrodes increase due to the altered chemical potential of the electrode (higher cathode potential (m c ) and lower anode potential (m a )) and accelerated reaction kinetics, according to Nernst and Gibbs-Helmholtz equations.…”

Section: Design Principles Of Fluorinated Solventsmentioning

confidence: 99%

“…The SEI formed by fluorinated sulfone is still ineffective to support the repeated graphite anode cycles, as demonstrated by Zheng et al 187 In particular, fluorination does not always enhance the anodic stability of sulfones. 104 Du et al studied the oxidation potential of sulfones and fluorinated sulfones via quantum chemical calculations. 104 They pointed out that the oxidation potential of fluorinated sulfones was correlated with the fluorination position and molecular structure.…”

Section: Fluorinated Sulfonesmentioning

confidence: 99%

“…104 Du et al studied the oxidation potential of sulfones and fluorinated sulfones via quantum chemical calculations. 104 They pointed out that the oxidation potential of fluorinated sulfones was correlated with the fluorination position and molecular structure. Replacing one H atom in TMS (16-1) with a fluorine atom, the charge of the C atoms connected directly to the OQSQO bond became more positive or negative, depending on the position of fluorine.…”

Section: Fluorinated Sulfonesmentioning

confidence: 99%

“…105 Similarly, the oxidation resistance of fluorinated sulfolane (TMS) is different when fluorine is substituted at different positions. 104…”

Section: Basic Parameters and Design Principles For Fluorinated Solventsmentioning

confidence: 99%

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Emerging electrolytes with fluorinated solvents for rechargeable lithium-based batteries

et al. 2023

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Section: Design Principles Of Fluorinated Solventsmentioning

confidence: 99%

Section: Design Principles Of Fluorinated Solventsmentioning

confidence: 99%

Section: Fluorinated Sulfonesmentioning

confidence: 99%

Section: Fluorinated Sulfonesmentioning

confidence: 99%

“…105 Similarly, the oxidation resistance of fluorinated sulfolane (TMS) is different when fluorine is substituted at different positions. 104…”

Section: Basic Parameters and Design Principles For Fluorinated Solventsmentioning

confidence: 99%

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Emerging electrolytes with fluorinated solvents for rechargeable lithium-based batteries

et al. 2023

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Sulfur Solutions: Advancing High Voltage and High Energy Lithium Batteries with Organosulfur Electrolytes

Dato,

Edgington,

Hung

et al. 2024

Advanced Energy Materials

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Achieving energy densities exceeding 350 Wh kg−1 while operating at elevated voltages (>4.5 V vs Li/Li+) is attainable through judicious selection of electrochemical pairs at the cathode and anode. However, current state‐of‐the‐art electrolytes exhibit limited stability when exposed to systems operating at or above 4.3 V. This limitation contributes to the degradation of electrode materials and raises critical safety concerns, impeding the commercialization of such systems. Consequently, there has been a notable surge in research efforts aimed at developing innovative electrolyte compositions capable of supporting high‐voltage lithium‐ion batteries (LIBs). A substantial portion of this research has focused on the family of organosulfur molecules, which possess high oxidative stability. Organosulfur salts also facilitate the formation of dense, ionically conductive solid electrolyte interfaces (SEI) and demonstrate excellent solubility. This article provides a comprehensive overview of the field of organosulfur electrolyte components for their applications in energy storage, encompassing solvents, alternative conducting salts, and additives. It emphasizes the idea that the deliberate design of electrolyte compositions is instrumental in controlling electrode passivation, with organosulfur‐based structures historically proving advantageous in every aspect of the electrolyte. Crucially, it should be noted that many of these components are commercially available, holding significant implications for industrial applications.

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Exploring lithium salt solution in sulfone and ethyl acetate-based electrolytes for Li-ion battery applications: a molecular dynamics simulation study

Alamdar,

Zarif

2024

J. Mater. Chem. A

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Computational comparison of oxidation stability: Sulfones vs. fluorinated sulfones

Cited by 3 publications

References 35 publications

Emerging electrolytes with fluorinated solvents for rechargeable lithium-based batteries

Emerging electrolytes with fluorinated solvents for rechargeable lithium-based batteries

Sulfur Solutions: Advancing High Voltage and High Energy Lithium Batteries with Organosulfur Electrolytes

Exploring lithium salt solution in sulfone and ethyl acetate-based electrolytes for Li-ion battery applications: a molecular dynamics simulation study

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