Materials Informatics Screening of Li‐Rich Layered Oxide Cathode Materials with Enhanced Characteristics Using Synthesis Data

Abstract Lithium‐ion batteries (LIBs) are the objects of active research and attract interest as important elements of near‐term energy storage technologies. The ever‐growing requirements for cathode materials of next‐generation LIBs impel the need to screen the materials with high energy and power densities, cycling stability, rate capability, safety and compatibility with other battery elements. This study is focused on Li‐rich layered oxide cathode materials as the materials candidates that are characterized by high energy density and large capacity and are therefore attractive as the potential solution for next‐generation LIBs whereas moderate structural stability hinders their commercialization. Machine learning‐assisted analysis of the collected experimental data has been performed for assessing the contribution of lattice doping, composition of compounds, the method and details of synthesis in the electrochemical characteristics. The possibility to relate parameters with the formation of a certain structure type (composite or solid solution), conceivable phase transformations and space charge layer formation are discussed. From this analysis, the features most probably amenable for electrochemical characteristics enhancement are distinguished and the focus area for further research is defined.