Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 34, Pages 23607-23612Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp01667g
Keywords
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Funding
- Korean CCS Program of the Korean National Research Foundation [2014M1A8A1049267, 2014M1A8A1049321]
- Basic Research Program of the Korean National Research Foundation [2016R1A2B4009037]
- Korean Research Fellowship of the Korean National Research Foundation [2015H1D3A1066255]
- Global Frontier Hybrid Interface Materials Program of the Korean National Research Foundation [2013M3A6B1078882]
- Grand Challenge program of KISTI [KSC-2015-C3-015]
- DGIST-GIST project
- National Research Foundation of Korea [2016R1A2B4009037, 2014M1A8A1049267, 2015H1D3A1066255] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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 Li-0(EC)(n) upon reduction near anodes is also well described with this new hybrid model.
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