I. Research on Basic Science of Lithium Batteries Based on Material Gene Science and Engineering and New Paradigms of Structural Chemistry


Material genomics is a new paradigm of material research. Our group has explored 'what is the core and essential elements of material genes?', and developed high-throughput calculation, preparation, detection, database and other material genetic engineering technologies to accelerate the discovery of new materials. Exploring the internal structural elements and interactions of lithium battery materials is an important cornerstone for systematically studying the basic and applied scientific issues of lithium batteries. Our research center has developed a new paradigm of structural chemistry research based on graph theory, thus constructing a knowledge map of big data systems with more than 600,000 independent crystal structures and phase structure evolution. By deconstructing all crystal structures, we obtained the three essential elements: structural motif, their connections and interactions, and constructed a big data system with millions of structural motifs and their connections. Based on the research of structural chemistry and electrochemistry, we have organized interdisciplinary collaborative innovation to investagate the mechanism and control methods to improve the key properties of lithium batteries, such as sepcific capacity, rate performance, thermal stability and their lifetime.