Exchange-Mediated Transport in Battery Electrolytes: Ultrafast or Ultraslow?

Dereka, Bogdan; Lewis, Nicholas C.; Zhang, Yong; Hahn, Nathan T.; Keim, Jonathan H.; Snyder, Scott A.; Maginn, Edward J.; Tokmakoff, Andrei

doi:10.1021/jacs.2c00154

Exchange-Mediated Transport in Battery Electrolytes: Ultrafast or Ultraslow?

Journal Article · Tue Apr 26 00:00:00 EDT 2022 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.2c00154· OSTI ID:1871994

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Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Notre Dame, IN (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Chicago, IL (United States)

Understanding the mechanisms of charge transport in batteries is important for the rational design of new electrolyte formulations. Persistent questions about ion transport mechanisms in battery electrolytes are often framed in terms of vehicular diffusion by persistent ion–solvent complexes versus structural diffusion through the breaking and reformation of ion–solvent contacts, i.e., solvent exchange events. Ultrafast two-dimensional (2D) IR spectroscopy can probe exchange processes directly via the evolution of the cross-peaks on picosecond time scales. However, vibrational energy transfer in the absence of solvent exchange gives rise to the same spectral signatures, hiding the desired processes. Here we employ 2D IR on solvent resonances of a mixture of acetonitrile isotopologues to differentiate chemical exchange and energy-transfer dynamics in a comprehensive series of Li⁺, Mg²⁺, Zn²⁺, Ca²⁺, and Ba²⁺ bis(trifluoromethylsulfonyl)imide electrolytes from the dilute to the superconcentrated regime. No exchange phenomena occur within at least 100 ps, regardless of the ion identity, salt concentration, and presence of water. All of the observed spectral dynamics originate from the intermolecular energy transfer. These results place the lower experimental boundary on the ion–solvent residence times to several hundred picoseconds, much slower than previously suggested. With the help of MD simulations and conductivity measurements on the Li⁺ and Zn²⁺ systems, we discuss these results as a continuum of vehicular and structural modalities that vary with concentration and emphasize the importance of collective electrolyte motions to ion transport. These results hold broadly applicable to many battery-relevant ions and solvents.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Joint Center for Energy Storage Research (JCESR); Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: Swiss National Science Foundation; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357; NA0003525; SC0014305

OSTI ID:: 1871994

Report Number(s):: SAND2022-6402J; 705951

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 19 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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