The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries
Abstract
Despite the extensive employment of binary/ternary mixed-carbonate electrolytes (MCEs) for Li-ion batteries, the role of each ingredient with regards to the solvation structure, transport properties, and reduction behavior is not fully understood. Herein, we report the atomistic modeling and transport property measurements of the Gen2 (1.2 M LiPF6 in ethylene carbonate (EC) and ethyl methyl carbonate (EMC)) and EC-base (1.2 M LiPF6 in EC) electrolytes, as well as their mixtures with 10 mol% fluoroethylene carbonate (FEC). Due to the mixing of cyclic and linear carbonates, the Gen2 electrolyte is found to have a 60% lower ion dissociation rate and a 44% faster Li+ self-diffusion rate than the EC-base electrolyte, while the total ionic conductivities are similar. Moreover, we propose for the first time the anion–solvent exchange mechanism in MCEs with identified energetic and electrostatic origins. For electrolytes with additive, up to 25% FEC coordinates with Li+, which exhibits a preferential reduction that helps passivate the anode and facilitates an improved solid electrolyte interphase. The work provides a coherent computational framework for evaluating mixed electrolyte systems.
- Authors:
-
[1];
[2];
[3];
[4]
- Department of Materials Science and Engineering, University of California Berkeley, 210 Hearst Mining Building, Berkeley, California, 94720, USA, Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, California, 94720, USA
- Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, California, 94720, USA, Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA, 94720, USA
- Department of Materials Science and Engineering, University of California Berkeley, 210 Hearst Mining Building, Berkeley, California, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, 94720, USA
- Department of Materials Science and Engineering, University of California Berkeley, 210 Hearst Mining Building, Berkeley, California, 94720, USA, The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California, 94720, USA
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office
- OSTI Identifier:
- 1825791
- Alternate Identifier(s):
- OSTI ID: 1829468
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Chemical Science
- Additional Journal Information:
- Journal Name: Chemical Science Journal Volume: 12 Journal Issue: 44; Journal ID: ISSN 2041-6520
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Hou, Tingzheng, Fong, Kara D., Wang, Jingyang, and Persson, Kristin A. The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries. United Kingdom: N. p., 2021.
Web. doi:10.1039/D1SC04265C.
Hou, Tingzheng, Fong, Kara D., Wang, Jingyang, & Persson, Kristin A. The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries. United Kingdom. https://doi.org/10.1039/D1SC04265C
Hou, Tingzheng, Fong, Kara D., Wang, Jingyang, and Persson, Kristin A. Wed .
"The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries". United Kingdom. https://doi.org/10.1039/D1SC04265C.
@article{osti_1825791,
title = {The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries},
author = {Hou, Tingzheng and Fong, Kara D. and Wang, Jingyang and Persson, Kristin A.},
abstractNote = {Despite the extensive employment of binary/ternary mixed-carbonate electrolytes (MCEs) for Li-ion batteries, the role of each ingredient with regards to the solvation structure, transport properties, and reduction behavior is not fully understood. Herein, we report the atomistic modeling and transport property measurements of the Gen2 (1.2 M LiPF6 in ethylene carbonate (EC) and ethyl methyl carbonate (EMC)) and EC-base (1.2 M LiPF6 in EC) electrolytes, as well as their mixtures with 10 mol% fluoroethylene carbonate (FEC). Due to the mixing of cyclic and linear carbonates, the Gen2 electrolyte is found to have a 60% lower ion dissociation rate and a 44% faster Li+ self-diffusion rate than the EC-base electrolyte, while the total ionic conductivities are similar. Moreover, we propose for the first time the anion–solvent exchange mechanism in MCEs with identified energetic and electrostatic origins. For electrolytes with additive, up to 25% FEC coordinates with Li+, which exhibits a preferential reduction that helps passivate the anode and facilitates an improved solid electrolyte interphase. The work provides a coherent computational framework for evaluating mixed electrolyte systems.},
doi = {10.1039/D1SC04265C},
journal = {Chemical Science},
number = 44,
volume = 12,
place = {United Kingdom},
year = {Wed Nov 17 00:00:00 EST 2021},
month = {Wed Nov 17 00:00:00 EST 2021}
}
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