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Issue 30, 2012
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Modern battery electrolytes: Ion–ion interactions in Li+/Na+ conductors from DFT calculations

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Abstract

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).

Graphical abstract: Modern battery electrolytes: Ion–ion interactions in Li+/Na+ conductors from DFT calculations

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Article information


Submitted
27 Feb 2012
Accepted
08 Jun 2012
First published
03 Jul 2012

Phys. Chem. Chem. Phys., 2012,14, 10774-10779
Article type
Paper

Modern battery electrolytes: Ion–ion interactions in Li+/Na+ conductors from DFT calculations

E. Jónsson and P. Johansson, Phys. Chem. Chem. Phys., 2012, 14, 10774
DOI: 10.1039/C2CP40612H

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