The project will develop a suitable cathode active material from a combined computational and experimental approach. The starting point is screening of databases of known compounds to select compositions and structures suitable based on crystal chemistry considerations. Both existing and virtual compounds will be considered for the subsequent use of DFT to compute operation potential, structural stability and migration barriers. This will enable the selection of materials to be synthesized and characterized to validate the electrochemical performance, processability, and compatibility with standard cell manufacturing processes.
