Solvent Stripping Dynamics of Lithium ion solvated by ethylene carbonates: A direct ab-initio molecular (AIMD) Study

Solvent dissociation dynamics from solvated lithium ion solvated by ethylene carbonates (EC) have been investigated by means of direct ab-initio molecular dynamics (AIMD) method. The lithium ion was solvated by four EC molecules as the first solvation shell. It was found that the solvation number of...

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Bibliographic Details
Published inElectrochimica acta Vol. 120; pp. 57 - 64
Main Authors Tachikawa, Hiroto, Abe, Shigeaki
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 20.02.2014
Subjects
ab initio MD
Carbonates
Dissociation
Dynamic tests
Dynamics
Ethylene
Ethylene carbonate
Lithium
Lithium ion
Shells
Solvation
Solvation number
Solvents
Ethylene carbonate
ab initio MD
Solvation number
Dissociation
Lithium ion
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Summary:Solvent dissociation dynamics from solvated lithium ion solvated by ethylene carbonates (EC) have been investigated by means of direct ab-initio molecular dynamics (AIMD) method. The lithium ion was solvated by four EC molecules as the first solvation shell. It was found that the solvation number of lithium ion is drastically changed from 4 to 1 when the solvated lithium ion accepts an excess electron. The binding energy of Li-EC decreased to a one-tenth. Finally, the contact ion pair composed of Li+ and EC− was formed as the product. The mechanism of solvent dissociation was discussed on the basis of theoretical results.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0013-4686
1873-3859
DOI:10.1016/j.electacta.2013.12.054