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Density functional studies of ring-opening reactions of Li+-(ethylene carbonate) and Li+-(vinylene carbonate)
- Authors
- Han, Young-Kyu; Lee, Sang Uck
- Issue Date
- Jan-2005
- Publisher
- 대한화학회
- Keywords
- density functional calculation; ring-opening reaction; lithium-ion battery; cyclic carbonate; reductive decomposition
- Citation
- Bulletin of the Korean Chemical Society, v.26, no.1, pp 43 - 46
- Pages
- 4
- Indexed
- SCOPUS
KCI
- Journal Title
- Bulletin of the Korean Chemical Society
- Volume
- 26
- Number
- 1
- Start Page
- 43
- End Page
- 46
- ISSN
- 0253-2964
1229-5949
- Abstract
- Reaction energies were determined for reductive ring-opening reactions of Li+-coordinated ethylene carbonate (EC) and vinylene carbonate (VC) by a density functional method. We have also explored the ring-opening of Li+-EC and Li+-VC by reaction with a nucleophile (CH3O-) thermodynamically. Our thermodynamic calculations led us to conclude that the possible reaction products are CH3OCH2CH2OCO2Li (O-2-C-3 cleavage) for Li+-EC + CH3O-, and CH3OCHCHOCO2Li (O-2-C-3 cleavage) and CH3OCO2CHCHOLi (C-1-O-2 cleavage) for Li+-VC + CH3O-. The opening of VC would occur at the C-1-O-2 side by a kinetic reason, although the opening at the O-2-C-3 side is more favorable thermodynamically.
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