1-11. Research of “Material Genes” Science and Technology for Li-ion Battery

Feng Pan
School of advanced Materials, Peking University Shenzhen Graduate School

Abstract: The Green Energy R&D Center in Peking University Shenzhen Graduate School is devoted to exploring the science and engineering of “Material Genes”, which includes building material big data based on artificial intelligence as well as new chemistry paradigm based on graph theory. Aiming to reveal the structural evolution, this work is featured by considering atoms or structure motifs as dots so that the isomorphism can be identified based on how the dots are connected. In addition, the local organization, placement and dynamic evolution of structures can be measured by large-scale scientific equipment with high intensity and time-spatial resolutions (e.g. synchrotron and neutron diffraction spectrometer). By applying this new paradigm to study structural motifs and electron structures of transition metal layered oxides, it is found that the interactions between spinning electrons on d-orbitals of transition metals leads to triangle magnetic frustration and super-exchange phenomenon. It is also found that via electron sharing, 6 adjacent transition metal atoms could form an “inorganic aromatic ring” and further constitute a 2D plane. Based on this structure unit, a novel battery cathode material with excellent electrochemical performance is designed and prepared. Moreover, by establishing nano-particle electrochemical theories/methods as well as atomic-scale in-situ measurements, it is found that the truncated symmetry at the 2D interface could lead to interfacial reconstruction during electrochemical tests or material synthesis, which can be utilized in the field of lithium-ion batteries and catalysis (e.g. water splitting, nitrogen and CO2 fixation).