Linking local solvation structures, ion transport, and bulk electrochemical properties

A fundamental understanding of transport properties within electrolytes is possible by considering the connection to local ionic solvation structures. By leveraging advanced NMR techniques across multiple nuclei, including ⁷Li, ¹⁹F, and ¹H, we can explore how spectra measured as a function of salt concentration and temperature act as sensitive reporters of solvation structure and ion dynamics. These spectroscopic data provide insights into the lifetimes of specific speciation states, shedding light on how solvation shell dynamics influence ion transport and bulk electrochemical performance. Additionally, we incorporate density functional theory (DFT) calculations to validate and quantitatively confirm the conclusions drawn from NMR. To extend the relevance of our findings, we collaborate with researchers who develop multi-scale models, linking local structural and transport information with predictions of electrolyte performance under real-world operating conditions. This joint approach helps guide the design of next-generation electrolytes with improved performance characteristics.

Selected Publications

Quantifying Selective Solvent Transport under an Electric Field in Mixed-Solvent Electrolytes
Fang, C.; Halat, D. M.; Mistry, A.; Reimer, J. A.; Balsara, N. P.; Wang, R.. Chem. Sci. 14, 5332 (2023) [DOI]

Understanding Solvation Structure of Li-Ion Battery Electrolytes Using DFT-Based Computation and ¹H NMR Spectroscopy
Im, J.;† Halat, D. M.; Fang, C.; Hickson, D. T.; Wang, R.; Balsara, N. P.; Reimer, J. A.. J. Phys. Chem. B. 126, 9893 (2022) †First-year undergraduate mentee [DOI]