Novel pseudo-delocalized anions for lithium battery electrolytes
Journal article, 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

Author

Erlendur Jonsson

Chalmers, Applied Physics, Condensed Matter Physics

M. Armand

University of Picardie Jules Verne

Patrik Johansson

Chalmers, Applied Physics, Condensed Matter Physics

Physical Chemistry Chemical Physics

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

Vol. 14 17 6021-6025

Subject Categories

Physical Sciences

Areas of Advance

Energy

Materials Science

DOI

10.1039/c2cp23836e

More information

Created

10/6/2017