Understanding the Solvation Structure of Li-Ion Battery Electrolytes Using DFT-Based Computation and <sup>1</sup>H NMR Spectroscopy
Julia Im, David M. Halat, Chao Fang, Darby T. Hickson, Rui Wang, Nitash P. Balsara, Jeffrey A. Reimer
Abstract
H NMR spectra can be used to predict the fraction of tetraglyme involved in the solvation process, with quantitative agreement with solvation fraction predictions from MD simulation snapshots. Overall, our results demonstrate the reliability of a hybrid computational and experimental methodology to understand the solvation structure and hence transport mechanism of LiTFSI-G4 electrolytes in the low concentration region.
Topics & Concepts
SolvationChemistryDensity functional theoryElectrolyteNuclear magnetic resonance spectroscopyLithium (medication)NMR spectra databaseChemical shiftPhysical chemistryIonMolecular dynamicsImplicit solvationSpectroscopyComputational chemistrySolventSpectral lineOrganic chemistryAstronomyPhysicsEndocrinologyElectrodeMedicineQuantum mechanicsIonic liquids properties and applicationsAdvanced Battery Materials and TechnologiesAdvancements in Battery Materials