Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1296794 | Solid State Ionics | 2009 | 7 Pages |
Abstract
A quantum-chemical study on single-ion conducting electrolytes based on lithium aluminate salts is presented. Geometry optimizations for salts and corresponding anions have been performed. Stabilization energies for Li+ complexed at aluminate anions have been calculated. Information about Li+ coordination changes has been obtained from Born–Oppenheimer Molecular Dynamics simulations. Complexation energies for lithium cation have been shown to correlate with experimental conductivity values [T. Fujinami, Y. Buzoujima, J. Power Sources 119–121 (2003) 438].
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Andrzej Eilmes, Piotr Kubisiak,