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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

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
Authors
Cui, W[Cui, Wei]Lansac, Y[Lansac, Yves]Lee, H[Lee, Hochun]Hong, ST[Hong, Seung-Tae]Jang, YH[Jang, Yun Hee]
DGIST Authors
Lee, H[Lee, Hochun]Hong, ST[Hong, Seung-Tae]Jang, YH[Jang, Yun Hee]
Issue Date
2016-09-14
Citation
Physical Chemistry Chemical Physics, 18(34), 23607-23612
Type
Article
Article Type
Article
ISSN
1463-9076
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.
URI
http://hdl.handle.net/20.500.11750/2197
DOI
10.1039/c6cp01667g
Publisher
Royal Society of Chemistry
Related Researcher
  • Author Lee, Hochun Electrochemistry Laboratory for Sustainable Energy(ELSE)
  • Research Interests Lithium-ion batteries; Novel Materials for rechargeable batteries; Novel energy conversion;storage systems; Electrochemistry; 리튬이차전지; 이차전지용 신규 전극 및 전해액; 신규 에너지변환 및 저장 시스템; 전기화학
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Collection:
Department of Energy Science and EngineeringElectrochemistry Laboratory for Sustainable Energy(ELSE)1. Journal Articles
Department of Energy Science and EngineeringDiscovery Lab(Batteries & Materials Discovery Laboratory)1. Journal Articles
Department of Energy Science and EngineeringCMMM Lab(Curious Minds Molecular Modeling Laboratory)1. Journal Articles


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