Ab initio studies of complexation of anions to neutral species
Journal article, 2005

The complexation of simple anions (F - and Cl - ) to different neutral species, anion-coordinating agents, has been studied using electronic structure calculations. The obtained changes in the equilibrium constants for salt dissolution reactions in different typical electrolyte systems are reported. In addition the lithium ion affinities of the obtained anionic complexes have been calculated. Using the present results we discuss strategies for future usage of anion complexing agents and make recommendations of salt and agent combinations for better lithium battery electrolyte performance. © 2005 Elsevier Ltd. All rights reserved.


Patrik Johansson

Chalmers, Applied Physics, Condensed Matter Physics

Per Jacobsson

Chalmers, Applied Physics, Condensed Matter Physics

Electrochimica Acta

0013-4686 (ISSN)

Vol. 50 19 3782-3787

Subject Categories

Other Engineering and Technologies



More information