Understanding the Solvation-Dependent Properties of Cyclic Ether Multivalent Electrolytes Using High-Field NMR and Quantum Chemistry.

ABSTRACT: Efforts to expand the technological capability of batteries have generated increased interest in divalent cationic systems. Electrolytes used for these electrochemical applications often incorporate cyclic ethers as electrolyte solvents; however, the detailed solvation environments within such systems are not well-understood. To foster insights into the solvation structures of such electrolytes, Ca(TFSI)₂ and Zn(TFSI)₂ dissolved in tetrahydrofuran (THF) and 2-methyl-tetrahydrofuran were investigated through multi-nuclear magnetic resonance spectroscopy (¹⁷O, ⁴³Ca, and ⁶⁷Zn NMR) combined with quantum chemistry modeling of NMR chemical shifts. NMR provides spectroscopic fingerprints that readily couple with quantum chemistry to identify

SUBMITTER: Hu JZ 

PROVIDER: S-EPMC9088299 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature