Effects of Salt Aggregation in Perfluoroether Electrolytes

Peters, Brandon L.; Yu, Zhou; Redfern, Paul C.; Curtiss, Larry A.; Cheng, Lei

doi:10.1149/1945-7111/ac4c7a

Effects of Salt Aggregation in Perfluoroether Electrolytes

Journal Article · Tue Feb 01 00:00:00 EST 2022 · Journal of the Electrochemical Society

DOI:https://doi.org/10.1149/1945-7111/ac4c7a· OSTI ID:1843084

Peters, Brandon L.; ; Redfern, Paul C.; Curtiss, Larry A.;

Electrolytes comprised of polymers mixed with salts have great potential for enabling the use of Li metal anodes in batteries for increased safety. Ionic conductivity is one of the key performance metrics of these polymer electrolytes and achieving high room-temperature conductivity remains a challenge to date. For a bottom-up design of the polymer electrolytes, we must first understand how the structure of polyelectrolytes on a molecular level determines their properties. Here, we use classical molecular dynamics to study the solvation structure and ion diffusion in electrolytes composed of a short-chain perfluoroether with LiFSI or LiTFSI salts. Density functional theory is also used to provide some insights into the structures and energies of the salt interactions with the perfluoroether. We observe the formation of aggregates of salts in the fluorinated systems even at low salt concentrations. The fluorine-fluorine attraction in the solvent is the governing factor for creating the salt aggregates. The aggregates’ size and lifetime change with concentration and anion. These simulations provide an insight into the structure and dynamics of perfluoroether based electrolytes that can be used to improve Li-ion batteries.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Joint Center for Energy Storage Research (JCESR); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1843084

Alternate ID(s):: OSTI ID: 1840823
OSTI ID: 1868975

Journal Information:: Journal of the Electrochemical Society, Journal Name: Journal of the Electrochemical Society Journal Issue: 2 Vol. 169; ISSN 0013-4651

Publisher:: The Electrochemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Journal Article · Tue Nov 14 19:00:00 EST 2017 · Journal of the Electrochemical Society · OSTI ID:1476456

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aggregates in electrolyte
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transport properties

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