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Why Does Dimethyl Carbonate Dissociate Li Salt Better Than Other Linear Carbonates? Critical Role of Polar Conformers

Title
Why Does Dimethyl Carbonate Dissociate Li Salt Better Than Other Linear Carbonates? Critical Role of Polar Conformers
Authors
Lee, HyejinHwang, SunwookKim, MinjuKwak, KyungwonLee, JaehoHan, Young-KyuLee, Hochun
DGIST Authors
Lee, Hochun
Issue Date
2020-12
Citation
Journal of Physical Chemistry Letters, 11(24), 10382-10387
Type
Article
Article Type
Article
Keywords
MATRIX-ISOLATIONLITHIUMDYNAMICSSOLVENTETHYLENE CARBONATEPROPYLENE CARBONATEDIELECTRIC-PROPERTIESTRANSPORT-PROPERTIESORGANIC CARBONATESIONIC ASSOCIATION
ISSN
1948-7185
Abstract
The marked difference in the ionic conductivities of linear carbonate (LC) electrolyte solutions despite their similar viscosities and permittivities is a long-standing puzzle. This study unraveled the critical impact of solvent conformational isomerism on salt dissociation in 0.1-3.0 M LiPF6 dimethyl carbonate (DMC), ethyl methyl carbonate (EMC), and diethyl carbonate (DEC) solutions using Raman and dielectric relaxation spectroscopies. The extent of salt dissociation in the LC solutions, which decreased in the order DMC > EMC > DEC, is closely related to the fraction of polar cis-trans LC conformers, as this conformer participates in Li ion solvation more readily than the nonpolar cis-cis counterpart. Our first-principles calculations corroborated that the cis-trans conformer facilitates free ion formation more than the cis-cis conformer, and the extent of this effect decreased in the order DMC > EMC > DEC. This study provides an avenue for the design of highly conductive electrolytes by exploiting the conformational isomerism of solvent molecules. © 2020 American Chemical Society.
URI
http://hdl.handle.net/20.500.11750/12583
DOI
10.1021/acs.jpclett.0c03235
Publisher
American Chemical Society
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
Files:
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Collection:
Department of Energy Science and EngineeringElectrochemistry Laboratory for Sustainable Energy(ELSE)1. Journal Articles


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