Density functional studies of ring-opening reactions of Li +-(ethylene carbonate) and Li+-(vinylene carbonate)

Young Kyu Han; Sang Uck Lee

doi:10.5012/bkcs.2005.26.1.043

Density functional studies of ring-opening reactions of Li ⁺-(ethylene carbonate) and Li⁺-(vinylene carbonate)

Young Kyu Han, Sang Uck Lee

Department of Energy and Materials Engineering

LG Corporation

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

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 (CH ₃O^-) thermodynamically. Our thermodynamic calculations led us to conclude that the possible reaction products are CH₃OCH ₂CH₂OCO₂Li (O₂-C₃ cleavage) for Li⁺-EC + CH₃O^-, and CH ₃OCHCHOCO₂Li (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.

Original language	English
Pages (from-to)	43-46
Number of pages	4
Journal	Bulletin of the Korean Chemical Society
Volume	26
Issue number	1
DOIs	https://doi.org/10.5012/bkcs.2005.26.1.043
State	Published - 20 Jan 2005

Keywords

Cyclic carbonate
Density functional calculation
Lithium-ion battery
Reductive decomposition
Ring-opening reaction

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10.5012/bkcs.2005.26.1.043

Cite this

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title = "Density functional studies of ring-opening reactions of Li +-(ethylene carbonate) and Li+-(vinylene carbonate)",

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 (CH 3O-) thermodynamically. Our thermodynamic calculations led us to conclude that the possible reaction products are CH3OCH 2CH2OCO2Li (O2-C3 cleavage) for Li+-EC + CH3O-, and CH 3OCHCHOCO2Li (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.",

keywords = "Cyclic carbonate, Density functional calculation, Lithium-ion battery, Reductive decomposition, Ring-opening reaction",

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T1 - Density functional studies of ring-opening reactions of Li +-(ethylene carbonate) and Li+-(vinylene carbonate)

AU - Han, Young Kyu

AU - Lee, Sang Uck

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N2 - 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 (CH 3O-) thermodynamically. Our thermodynamic calculations led us to conclude that the possible reaction products are CH3OCH 2CH2OCO2Li (O2-C3 cleavage) for Li+-EC + CH3O-, and CH 3OCHCHOCO2Li (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.

AB - 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 (CH 3O-) thermodynamically. Our thermodynamic calculations led us to conclude that the possible reaction products are CH3OCH 2CH2OCO2Li (O2-C3 cleavage) for Li+-EC + CH3O-, and CH 3OCHCHOCO2Li (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.

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KW - Density functional calculation

KW - Lithium-ion battery

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KW - Ring-opening reaction

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