Modern battery electrolytes: Ion-ion interactions in Li+/Na+ conductors from DFT calculations
Artikel i vetenskaplig tidskrift, 2012

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 reversible arrow 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).

kinetics

anions

stable lithium-salts

nonaqueous solutions

thermochemical

complexes

molecules

density functionals

conductivity

electrochemical properties

basis-sets

Författare

Erlendur Jonsson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Patrik Johansson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Physical Chemistry Chemical Physics

1463-9076 (ISSN) 1463-9084 (eISSN)

Vol. 14 10774-10779

Ämneskategorier

Fysik

Styrkeområden

Energi

Materialvetenskap

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1039/c2cp40612h