Journal
JOURNAL OF POWER SOURCES
Volume 196, Issue 16, Pages 7044-7047Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jpowsour.2010.08.092
Keywords
Ethylene sulfite; Reductive mechanism; Solid electrolyte interphase; Lithium ion battery
Funding
- National Natural Science Foundation of China [NSFC20873046]
- Specialized Research Fund for the Doctoral Program of Higher Education [200805740004]
- Project of Guangdong Province [2009B050700039]
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The reduction mechanism of ethylene sulfite (ES) in propylene carbonate (PC) based electrolyte is investigated using density functional theory in gas phase. Based on the electron affinity energy and lowest unoccupied molecular orbital (LUMO) energy, it can be known that free ES is reduced most easily compared with ES-Li(+) and ES-Li(+)-PC, generating SO(2) and propanal. However, the binding energy of ES-Li(+) and ES-Li(+)-PC is quite negative, indicating that both of them are more possible in electrolyte solution than the free ES. The reductive decomposition products of ES-Li(+) and ES-Li(+)-PC are OSO(2)Li, OSO(2)Li-R and ethylene. OSO(2)Li and OSO(2)Li-R are the main compositions of the solid electrolyte interphase film on the anode of lithium ion battery, which inhibits the reductive decomposition of PC. These calculations provide a detailed explanation on the experimental phenomena. (C) 2010 Elsevier B.V. All rights reserved.
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