Combined Theoretical Approach for Identifying Battery Materials: Al³⁺ Mobility in Oxides

In this work, we take a significant step forward in the Al-ion battery material search by screening already existing aluminum compounds not considered in this regard before. A novel combination of different established theoretical methods to filter structural databases is applied here. The presented high-throughput analysis minimizes the computational time, while still providing reliable results. Starting with Voronoi–Dirichlet partitioning of 4346 aluminum oxides listed in the Inorganic Crystal Structure Database, bond valence and density functional theory calculations are subsequently performed. AlVO3 is the most promising candidate for the cathode materials found. Limitations of the filter are discussed, with emphasis being placed on the comparison of the data derived from the different methods. The broad coincidence of the found migration networks and the trend in migration barriers validate the screening algorithm. In further studies, the filter can be applied to rapidly find crystalline electrolytes and electrodes for other mobile species as well.