Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte

Young Kyu Han; Sang Uck Lee; Jong Hoa Ok; Jeong Ju Cho; Hyeong Jin Kim

doi:10.1016/S0009-2614(02)00853-9

Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte

Young Kyu Han
, Sang Uck Lee
, Jong Hoa Ok
, Jeong Ju Cho
, Hyeong Jin Kim

Department of Energy and Materials Engineering

LG Corporation

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

42 Scopus citations

Abstract

We have carried out density functional and ab initio calculations on the structure and stability of M-Li_n (n = 0, 1, and 2) complexes, where the M = ethylene carbonate (EC), propylene carbonate (PC), vinylene carbonate (VC), ethylene sulfite (ES), and glycol sulfate (GS). Although the molecules are geometrically similar, it is found that the reactions with lithium atoms may provide various reaction products depending upon the structures and stabilities. Reductive decomposition by lithium atoms appears to be in order of the most energetically favorable, ES ∼ GS > EC ∼ PC > VC, and GS > PC ∼ EC ∼ VC > ES for the first and second lithium atom addition reactions to the molecules, respectively. The transition states are also determined and discussed for EC, VC, and ES.

Original language	English
Pages (from-to)	359-366
Number of pages	8
Journal	Chemical Physics Letters
Volume	360
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(02)00853-9
State	Published - 10 Jul 2002

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title = "Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte",

abstract = "We have carried out density functional and ab initio calculations on the structure and stability of M-Lin (n = 0, 1, and 2) complexes, where the M = ethylene carbonate (EC), propylene carbonate (PC), vinylene carbonate (VC), ethylene sulfite (ES), and glycol sulfate (GS). Although the molecules are geometrically similar, it is found that the reactions with lithium atoms may provide various reaction products depending upon the structures and stabilities. Reductive decomposition by lithium atoms appears to be in order of the most energetically favorable, ES ∼ GS > EC ∼ PC > VC, and GS > PC ∼ EC ∼ VC > ES for the first and second lithium atom addition reactions to the molecules, respectively. The transition states are also determined and discussed for EC, VC, and ES.",

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doi = "10.1016/S0009-2614(02)00853-9",

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T1 - Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte

AU - Han, Young Kyu

AU - Lee, Sang Uck

AU - Ok, Jong Hoa

AU - Cho, Jeong Ju

AU - Kim, Hyeong Jin

PY - 2002/7/10

Y1 - 2002/7/10

N2 - We have carried out density functional and ab initio calculations on the structure and stability of M-Lin (n = 0, 1, and 2) complexes, where the M = ethylene carbonate (EC), propylene carbonate (PC), vinylene carbonate (VC), ethylene sulfite (ES), and glycol sulfate (GS). Although the molecules are geometrically similar, it is found that the reactions with lithium atoms may provide various reaction products depending upon the structures and stabilities. Reductive decomposition by lithium atoms appears to be in order of the most energetically favorable, ES ∼ GS > EC ∼ PC > VC, and GS > PC ∼ EC ∼ VC > ES for the first and second lithium atom addition reactions to the molecules, respectively. The transition states are also determined and discussed for EC, VC, and ES.

AB - We have carried out density functional and ab initio calculations on the structure and stability of M-Lin (n = 0, 1, and 2) complexes, where the M = ethylene carbonate (EC), propylene carbonate (PC), vinylene carbonate (VC), ethylene sulfite (ES), and glycol sulfate (GS). Although the molecules are geometrically similar, it is found that the reactions with lithium atoms may provide various reaction products depending upon the structures and stabilities. Reductive decomposition by lithium atoms appears to be in order of the most energetically favorable, ES ∼ GS > EC ∼ PC > VC, and GS > PC ∼ EC ∼ VC > ES for the first and second lithium atom addition reactions to the molecules, respectively. The transition states are also determined and discussed for EC, VC, and ES.

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U2 - 10.1016/S0009-2614(02)00853-9

DO - 10.1016/S0009-2614(02)00853-9

M3 - Article

AN - SCOPUS:0037054903

SN - 0009-2614

VL - 360

SP - 359

EP - 366

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte

Abstract

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