Quantitative structure-property relationship study of cathode volume changes in lithium ion batteries using ab-initio and partial least squares analysis

In this paper, we report a method through the combination of ab-initio calculations and partial least squares (PLS) analysis to develop the Quantitative Structure –Activity Relationship (QSAR) formulations of cathode volume changes in lithium ion batteries. The PLS analysis is based on ab-initio calculation data of 14 oxide cathodes with spinel structure LiX2O4 and 14 oxide cathodes with layered-structure LiXO2 (X = Ti, V, Cr, Mn, Fe, Co, Ni, Nb, Mo, Ru, Rh, Pd, Ta, Ir). Five types of descriptors, describing the characteristics of each compound from crystal structure, element, composition, local distortion and electronic level, with 34 factors in total, are adopted to obtain the QSAR formulation. According to the variable importance in projection analysis, the radius of X4+ ion, and the X octahedron descriptors make major contributions to the volume change of cathode during delithiation. The analysis is hopefully applied to the virtual screening and combinatorial design of low-strain cathode materials for lithium ion batteries.