Understanding the Solvation Structure of Li-Ion Battery Electrolytes Using DFT-Based Computation and ¹H NMR Spectroscopy.

ABSTRACT: Molecular dynamics (MD) simulations, density functional theory (DFT) calculations, and ¹H NMR spectroscopy were performed to gain a complementary understanding of the concentrated Li-ion electrolyte system, lithium bis(trifluoromethanesulfonyl)imide (Li[TFSI]) dissolved in tetraglyme. The computational methods provided the concentration dependence of differing solvation structure motifs by reference to changes in the corresponding NMR spectra. By combining both the computational and experimental methodologies, we show that the various solvation structures, dominated by the coordination between the tetraglyme (G4) solvent and lithium cation, directly influence the chemical shift separation of resonances in the ¹H NMR spectra of the solvent. Thus, the ¹H NMR

SUBMITTER: Im J 

PROVIDER: S-EPMC9720717 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature