Novel pseudo-delocalized anions for lithium battery electrolytes
Artikel i vetenskaplig tidskrift, 2012

A novel anion concept of pseudo-delocalized anions, anions with distinct positive and negative charge regions, has been studied by a computer aided synthesis using DFT calculations. With the aim to find safer and better performing lithium salts for lithium battery electrolytes two factors have been evaluated: the cation-anion interaction strength via the dissociation reaction LiAn (sic) Li+ + An(-) and the anion oxidative stability via a vertical ionisation from anion to radical. Based on our computational results some of these anions have shown promise to perform well as lithium salts for modern lithium batteries and should be interesting synthetic targets for future research.

basis-sets

acid

anodic stability

exchange

salts

algorithm

density

Författare

Erlendur Jonsson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

M. Armand

Université de Picardie Jules Verne

Patrik Johansson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Physical Chemistry Chemical Physics

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

Vol. 14 6021-6025

Ämneskategorier

Fysik

Styrkeområden

Energi

Materialvetenskap

DOI

10.1039/c2cp23836e