Development of High Performance Organic-Based Cathodes

For lithium-based batteries, structure/property relations in terms of cell voltage are desired for new organic-based cathode active materials. In this initial pursuit of structure/property relations, ab-initio calculations were performed on a few organic-based molecules to show the effect on the theoretical cell voltage by inclusion of nitrogen and/or oxygen. Preliminary test results are presented on a newly developed molecule and methods to potentially improve on the cell performance are given.