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

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 ge...

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Bibliographic Details
Published inChemical physics letters Vol. 360; no. 3; pp. 359 - 366
Main Authors Han, Young-Kyu, Lee, Sang Uck, Ok, Jong-Hoa, Cho, Jeong-Ju, Kim, Hyeong-Jin
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 10.07.2002
Elsevier Science
Subjects
Applied sciences
Direct energy conversion and energy accumulation
Electrical engineering. Electrical power engineering
Electrical power engineering
Electrochemical conversion: primary and secondary batteries, fuel cells
Exact sciences and technology
Oxygen sulfur heterocycle
Stability
Organic carbonate
Electrolyte solution
Organic sulfate
Lithium batteries
Oxygen heterocycle
Organic sulfite
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Summary: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.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(02)00853-9