Skip to main content

Research Repository

See what's under the surface

Advanced Search

Oxidation Decomposition Mechanism of Fluoroethylene Carbonate-Based Electrolytes for High-Voltage Lithium Ion Batteries: A DFT Calculation and Experimental Study

Xia, Lan; Tang, Bencan; Yao, Linbin; Wang, Kai; Cheris, Anastasia; Pan, Yueyang; Lee, Saixi; Xia, Yonggao; Chen, George Z.; Liu, Zhaoping

Authors

Lan Xia

Bencan Tang

Linbin Yao

Kai Wang

Anastasia Cheris

Yueyang Pan

Saixi Lee

Yonggao Xia

Profile Image

GEORGE CHEN GEORGE.CHEN@NOTTINGHAM.AC.UK
Professor of Electrochemical Technologies

Zhaoping Liu



Abstract

© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim The oxidative decomposition mechanism of fluoroethylene carbonate (FEC) used in high-voltage batteries is investigated by using density functional theory (DFT). Radical cation FEC•+ is formed from FEC by transferring one electron to electrode and the most likely decomposition products are CO2 and 2-fluoroacetaldehyde radical cation. Other possible products are CO, formaldehyde and formyl fluoride radical cations. These radical cations are surrounded by much FEC solvent and their radical center may attack the carbonyl carbon of FEC to form aldehyde and oligomers of alkyl carbonates, which is similar with the oxidative decomposition of EC. Then, our experimental result reveals that FEC-based electrolyte has rather high anodic stability. It can form a robust SEI film on the positive electrode surface, which can inhibit unwanted electrolyte solvent and LiPF6 salts decomposition, alleviate Mn/Ni dissolution and therefore, improve the coulombic efficiency and the cycling stability of high voltage LiNi0.5Mn1.5O4 positive electrodes. This work displays that FEC-based electrolyte systems have considerable potential replacement of the EC-based electrolyte for the applications in 5 V Li-ion batteries.

Journal Article Type Article
Publication Date Aug 28, 2017
Journal ChemistrySelect
Electronic ISSN 2365-6549
Publisher Wiley
Peer Reviewed Peer Reviewed
Volume 2
Issue 24
Pages 7353-7361
APA6 Citation Xia, L., Tang, B., Yao, L., Wang, K., Cheris, A., Pan, Y., …Liu, Z. (2017). Oxidation Decomposition Mechanism of Fluoroethylene Carbonate-Based Electrolytes for High-Voltage Lithium Ion Batteries: A DFT Calculation and Experimental Study. ChemistrySelect, 2(24), 7353-7361. https://doi.org/10.1002/slct.201700938
DOI https://doi.org/10.1002/slct.201700938
Publisher URL http://onlinelibrary.wiley.com/doi/10.1002/slct.201700938/abstract
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf
Additional Information This is the peer reviewed version of the following article: L. Xia, B. Tang, L. Yao, K. Wang, A. Cheris, Y. Pan, S. Lee, Y. Xia, G. Z. Chen, Z. Liu, ChemistrySelect 2017, 2, 7353, which has been published in final form at http://dx.doi.org/10.1002/slct.201700938. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.

Files

The accepted Manuscript-ChemistrySelect.pdf (1.5 Mb)
PDF

Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf


Supporting Information.pdf (143 Kb)
PDF

Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





You might also like



Downloadable Citations

;