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Title: Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

Abstract

The composition of the lithium cation (Li+) solvation shell in mixed linear and cyclic carbonate-based electrolytes has been re-examined using Born–Oppenheimer molecular dynamics (BOMD) as a function of salt concentration and cluster calculations with ethylene carbonate:dimethyl carbonate (EC:DMC)–LiPF 6 as a model system. A coordination preference for EC over DMC to a Li+ was found at low salt concentrations, while a slightly higher preference for DMC over EC was found at high salt concentrations. Analysis of the relative binding energies of the (EC) n(DMC) m–Li+ and (EC) n(DMC) m–LiPF 6 solvates in the gas-phase and for an implicit solvent (as a function of the solvent dielectric constant) indicated that the DMC-containing Li+ solvates were stabilized relative to (EC 4)–Li+ and (EC) 3–LiPF 6 by immersing them in the implicit solvent. Such stabilization was more pronounced in the implicit solvents with a high dielectric constant. Results from previous Raman and IR experiments were reanalyzed and reconciled by correcting them for changes of the Raman activities, IR intensities and band shifts for the solvents which occur upon Li+ coordination. After these correction factors were applied to the results of BOMD simulations, the composition of the Li+ solvation shell from the BOMD simulationsmore » was found to agree well with the solvation numbers extracted from Raman experiments. Finally, the mechanism of the Li+ diffusion in the dilute (EC:DMC)LiPF 6 mixed solvent electrolyte was studied using the BOMD simulations.« less

Authors:
 [1];  [1];  [2];  [2];  [2];  [3]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. U.S. Army Research Lab., Adelphi, MD (United States)
  3. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1238740
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 18; Journal Issue: 1; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kent, Paul R. C., Ganesh, Panchapakesan, Borodin, Oleg, Olguin, Marco, Allen, Joshua L., and Henderson, Wesley A. Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry. United States: N. p., 2015. Web. doi:10.1039/C5CP05121E.
Kent, Paul R. C., Ganesh, Panchapakesan, Borodin, Oleg, Olguin, Marco, Allen, Joshua L., & Henderson, Wesley A. Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry. United States. doi:10.1039/C5CP05121E.
Kent, Paul R. C., Ganesh, Panchapakesan, Borodin, Oleg, Olguin, Marco, Allen, Joshua L., and Henderson, Wesley A. Tue . "Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry". United States. doi:10.1039/C5CP05121E. https://www.osti.gov/servlets/purl/1238740.
@article{osti_1238740,
title = {Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry},
author = {Kent, Paul R. C. and Ganesh, Panchapakesan and Borodin, Oleg and Olguin, Marco and Allen, Joshua L. and Henderson, Wesley A.},
abstractNote = {The composition of the lithium cation (Li+) solvation shell in mixed linear and cyclic carbonate-based electrolytes has been re-examined using Born–Oppenheimer molecular dynamics (BOMD) as a function of salt concentration and cluster calculations with ethylene carbonate:dimethyl carbonate (EC:DMC)–LiPF6 as a model system. A coordination preference for EC over DMC to a Li+ was found at low salt concentrations, while a slightly higher preference for DMC over EC was found at high salt concentrations. Analysis of the relative binding energies of the (EC)n(DMC)m–Li+ and (EC)n(DMC)m–LiPF6 solvates in the gas-phase and for an implicit solvent (as a function of the solvent dielectric constant) indicated that the DMC-containing Li+ solvates were stabilized relative to (EC4)–Li+ and (EC)3–LiPF6 by immersing them in the implicit solvent. Such stabilization was more pronounced in the implicit solvents with a high dielectric constant. Results from previous Raman and IR experiments were reanalyzed and reconciled by correcting them for changes of the Raman activities, IR intensities and band shifts for the solvents which occur upon Li+ coordination. After these correction factors were applied to the results of BOMD simulations, the composition of the Li+ solvation shell from the BOMD simulations was found to agree well with the solvation numbers extracted from Raman experiments. Finally, the mechanism of the Li+ diffusion in the dilute (EC:DMC)LiPF6 mixed solvent electrolyte was studied using the BOMD simulations.},
doi = {10.1039/C5CP05121E},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 1,
volume = 18,
place = {United States},
year = {2015},
month = {11}
}

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