The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries

Hou, Tingzheng; Fong, Kara D.; Wang, Jingyang; Persson, Kristin A.

doi:10.1039/D1SC04265C

Title: The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries

Journal Article · Wed Nov 17 00:00:00 EST 2021 · Chemical Science

DOI:https://doi.org/10.1039/D1SC04265C· OSTI ID:1825791

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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

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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1825791

Alternate ID(s):: OSTI ID: 1829468

Journal Information:: Chemical Science, Journal Name: Chemical Science Vol. 12 Journal Issue: 44; ISSN 2041-6520

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Journal Article · Thu Mar 24 00:00:00 EDT 2022 · Advanced Energy Materials · OSTI ID:1825791

Pan, Ruijun; Cui, Zehao; Yi, Michael; +2 more

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: The solvation structure, transport properties and reduction behavior of carbonate-based electrolytes of lithium-ion batteries

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