Revealing the Solvation Structure and Dynamics of Carbonate Electrolytes in Lithium-Ion Batteries by Two-Dimensional Infrared Spectrum Modeling
- Authors
- Liang, Chungwen; Kwak, Kyungwon; Cho, Minhaeng
- Issue Date
- 7-12월-2017
- Publisher
- AMER CHEMICAL SOC
- Citation
- JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.8, no.23, pp.5779 - 5784
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF PHYSICAL CHEMISTRY LETTERS
- Volume
- 8
- Number
- 23
- Start Page
- 5779
- End Page
- 5784
- URI
- https://scholar.korea.ac.kr/handle/2021.sw.korea/81199
- DOI
- 10.1021/acs.jpclett.7b02623
- ISSN
- 1948-7185
- Abstract
- Carbonate electrolytes in lithium-ion batteries play a crucial role in conducting lithium ions between two electrodes. Mixed solvent electrolytes consisting of linear and cyclic carbonates are commonly used in commercial lithium-ion batteries. To understand how the linear and cyclic carbonates introduce different solvation structures and dynamics, we performed molecular dynamics simulations of two representative electrolyte systems containing either linear or cyclic carbonate solvents. We then modeled their two-dimensional infrared (2DIR) spectra of the carbonyl stretching mode of these carbonate molecules. We found that the chemical exchange process involving formation and dissociation of lithium-ion/carbonate complexes is responsible for the growth of 2DIR cross peaks with increasing waiting time. In addition, we also found that cyclic carbonates introduce faster dynamics of dissociation and formation of lithium-ion/carbonate complexes than linear carbonates. These findings provide new insights into understanding the lithium-ion mobility and its interplay with solvation structure and ultrafast dynamics in carbonate electrolytes used in lithium-ion batteries.
- Files in This Item
- There are no files associated with this item.
- Appears in
Collections - College of Science > Department of Chemistry > 1. Journal Articles
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.