Modifying Li+ and Anion Diffusivities in Polyacetal Electrolytes: A Pulsed-Field-Gradient NMR Study of Ion Self-Diffusion

Halat, David M.; Snyder, Rachel L.; Sundararaman, Siddharth; Choo, Youngwoo; Gao, Kevin W.; Hoffman, Zach J.; Abel, Brooks A.; Grundy, Lorena S.; Galluzzo, Michael D.; Gordon, Madeleine P.; Celik, Hasan; Urban, Jeffrey J.; Prendergast, David; Coates, Geoffrey W.; Balsara, Nitash P.; Reimer, Jeffrey A.

doi:10.1021/acs.chemmater.1c00339

Title: Modifying Li⁺ and Anion Diffusivities in Polyacetal Electrolytes: A Pulsed-Field-Gradient NMR Study of Ion Self-Diffusion

Journal Article · Tue Jun 29 00:00:00 EDT 2021 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.1c00339· OSTI ID:1825917

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Univ. of California, Berkeley, CA (United States); Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Cornell Univ., Ithaca, NY (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Polyacetal electrolytes have been demonstrated as promising alternatives to liquid electrolytes and poly(ethylene oxide) (PEO) for rechargeable lithium-ion batteries; however, the relationship between polymer structure and ion motion is difficult to characterize. Here, we study structure-property trends in ion diffusion with respect to polymer composition for a systematic series of five polyacetals with varying ratios of ethylene oxide (EO) to methylene oxide (MO) units, denoted as P(xEO-yMO), and PEO. We first use ⁷Li and ¹⁹F pulsed-field-gradient NMR spectroscopy to measure cation and anion self-diffusion, respectively, in polymer/lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt mixtures. At 90 °C, we observe modest changes in Li⁺ diffusivity across all polymer compositions, while anion (TFSI^-) self-diffusion coefficients decrease significantly with increasing MO content. At a given reduced temperature (T - T_g), all polyacetal electrolytes exhibit faster Li⁺ self-diffusion than PEO. Intriguingly, P(EO-MO) and P(EO-2MO) also show slower TFSI^- anion self-diffusion than PEO at a given reduced temperature. Molecular dynamics simulations reveal that shorter distances between acetal oxygen atoms (O-CH₂-O) compared to ether oxygens (O-CH₂-CH₂-O) promote more diverse, often asymmetric, Li⁺ coordination environments. Finally, Raman spectra reveal that anion-rich ion clusters in P(EO-MO) and P(EO-2MO) lead to decreased anion diffusivity, which along with increased cation diffusivity, support the viability of polyacetals as high-performance polymer electrolytes.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; DMR-1719875; CHE-1531632

OSTI ID:: 1825917

Journal Information:: Chemistry of Materials, Vol. 33, Issue 13; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
electrolytes
polymers
lithium-ion
diffusion
polyacetals
ions
transport properties
NMR

Title: Modifying Li+ and Anion Diffusivities in Polyacetal Electrolytes: A Pulsed-Field-Gradient NMR Study of Ion Self-Diffusion

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Title: Modifying Li⁺ and Anion Diffusivities in Polyacetal Electrolytes: A Pulsed-Field-Gradient NMR Study of Ion Self-Diffusion