Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Cui, Wei | - |
dc.contributor.author | Lansac, Yves | - |
dc.contributor.author | Lee, Hochun | - |
dc.contributor.author | Hong, Seung-Tae | - |
dc.contributor.author | Jang, Yun Hee | - |
dc.date.available | 2017-07-05T08:34:02Z | - |
dc.date.created | 2017-04-10 | - |
dc.date.issued | 2016-09 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11750/2197 | - |
dc.description.abstract | Complex formation between lithium (Li+) ions and electrolyte molecules would affect the ionic conductivity through the electrolyte in lithium-ion batteries (LIBs). We hence revisit the solvation number of Li+ in the most commonly used ethylene carbonate (EC) electrolyte. The solvation number n of Li+(EC)n in the first solvation shell of Li+ is estimated on the basis of the free energy calculated by the density functional theory combined with a hybrid solvation model where the explicit solvation shell of Li+ is immersed in a free volume of an implicit bulk solvent. This new hybrid solvation (implicit and explicit) model predicts the most probable solvation number (n = 4) and solvation free energy (-91.3 kcal mol-1) of Li+ in a good agreement with those predicted by calculations employing simpler solvation models (either implicit or explicit). The desolvation (n = 2) of Li0(EC)n upon reduction near anodes is also well described with this new hybrid model. © 2016 the Owner Societies. | - |
dc.publisher | Royal Society of Chemistry | - |
dc.title | Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution | - |
dc.type | Article | - |
dc.identifier.doi | 10.1039/c6cp01667g | - |
dc.identifier.scopusid | 2-s2.0-84983762701 | - |
dc.identifier.bibliographicCitation | Physical Chemistry Chemical Physics, v.18, no.34, pp.23607 - 23612 | - |
dc.subject.keywordPlus | CONTINUUM DIELECTRIC THEORY | - |
dc.subject.keywordPlus | DYNAMICS | - |
dc.subject.keywordPlus | FIELD | - |
dc.subject.keywordPlus | IONIZATION-MASS-SPECTROSCOPY | - |
dc.subject.keywordPlus | LI+ | - |
dc.subject.keywordPlus | MIXTURES | - |
dc.subject.keywordPlus | PROPYLENE CARBONATE | - |
dc.subject.keywordPlus | SOLVENT INTERACTION | - |
dc.subject.keywordPlus | THERMODYNAMICS | - |
dc.citation.endPage | 23612 | - |
dc.citation.number | 34 | - |
dc.citation.startPage | 23607 | - |
dc.citation.title | Physical Chemistry Chemical Physics | - |
dc.citation.volume | 18 | - |
There are no files associated with this item.