Ab initio studies of complexation of anions to neutral species |
| |
Authors: | Patrik Johansson Per Jacobsson |
| |
Affiliation: | Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden |
| |
Abstract: | 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. |
| |
Keywords: | Anion coordination Ab initio Electrolyte Complex Lithium battery |
本文献已被 ScienceDirect 等数据库收录! |