Alkali ion-cryptand interactions and their effects on electrolyte conductivity

Zenong Ding*, Donald E Ellis, E. Sigmund, William P Halperin, D. F. Shriver

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Combined theoretical and experimental studies are reported on alkali ion-cryptand interactions which affect charge transport in liquid electrolytes. Encapsulation of the cation by a cryptand cage can significantly improve the ionic conductivity, by reducing the fraction of time in which the cation is bound to its counterion. Comparison between experimental conductivities and NMR measurements of diffusion rates of Li and F in the amorphous LiMPSA electrolyte suggest that in the presence of the C222 cryptand, Li is bound to MPSA about 75% of the time. A hybrid classical/quantum methodology is used to model dynamics and electronic structure of a number of cryptand-alkali ion-MPSA and cryptand-ion-cryptand systems in an effort to extract general features which may be useful in designing electrolytes with improved performance.

Original languageEnglish (US)
Pages (from-to)2072-2081
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume5
Issue number10
DOIs
StatePublished - May 15 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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