Reduction mechanisms of ethylene, propylene, and vinylethylene carbonates : a quantum chemical study.
Quantum chemical methods have been used to study reduction mechanisms of ethylene carbonate (EC), propylene carbonate (PC), and vinylethylene carbonate (VEC), in electrolyte solutions. The feasibility of direct two-electron reduction of these species was assessed, and no barrier to reaction was found for the formation of Li2CO3 and 1,4-butadiene from VEC. In contrast EC and PC have barriers to reaction on the order of 0.5 eV. The ready formation of Li{sub 2}CO{sub 3} when VEC is reduced may explain why it acts as a good passivating agent in lithium-ion cells.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- EE
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 961145
- Report Number(s):
- ANL/CHM/JA-45012
- Journal Information:
- J. Electrochem. Soc., Journal Name: J. Electrochem. Soc. Journal Issue: 1 ; Jan. 2004 Vol. 151; ISSN JESOAN; ISSN 0013-4651
- Country of Publication:
- United States
- Language:
- ENGLISH
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