Article ID Journal Published Year Pages File Type
1296794 Solid State Ionics 2009 7 Pages PDF
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
, ,