Density Functional Studies of Ring-Opening Reactions of Li+-(ethylene carbonate) and Li+-(vinylene carbonate)

Bulletin of the Korean chemical society

Sang Uck Lee¹  Young-Kyu Han¹ 

关键词: Density functional calculation;    Ring-opening reaction;    Lithium-ion battery;    Cyclic carbonate;    Reductive decomposition;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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 (O2-C3 cleavage) for Li+-EC +CH3O., and CH3OCHCHOCO2Li (O2-C3 cleavage) and CH3OCO2CHCHOLi (C1-O2 cleavage) for Li+-VC +CH3O.. The opening of VC would occur at the C1-O2 side by a kinetic reason, although the opening at the O2-C3 side is more favorable thermodynamically.

【 授权许可】

Unknown