Modern battery electrolytes: Ion-ion interactions in Li(+)/Na(+) conductors from DFT calculations.
Summary of "Modern battery electrolytes: Ion-ion interactions in Li(+)/Na(+) conductors from DFT calculations."
Sodium-ion batteries, the sodium counterpart of the ubiquitous lithium-ion batteries, are currently being developed as a complementary technology to assure resource availability. As battery electrolytes tend to be one of the more limiting parts of any battery for both performance and life-length, chemical and physical data on sodium-ion battery electrolytes are important for rational development. Here the cation-anion interaction, a key property of any salt used in an electrolyte, of a number of salts is probed using numerous DFT methods via the ion-pair dissociation reaction: AlkAn ⇌ Alk(+) + An(-), where An(-) is any anion and Alk(+) is Na(+) or Li(+), the latter used here for a straight-forward literature and methodology comparison. Furthermore, the applicability of different DFT functionals for these types of calculations is benchmarked vs. a robust higher accuracy method (G4MP2).
Affiliation
Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. erlendur@chalmers.se.
Journal Details
This article was published in the following journal.
Name: Physical chemistry chemical physics : PCCP
ISSN: 1463-9084
Pages: 10774-9
Links
- PubMed Source: http://www.ncbi.nlm.nih.gov/pubmed/22751486
- DOI: http://dx.doi.org/10.1039/c2cp40612h
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