Theoretical screening of novel electrode materials for lithium–ion batteries from industrial polymers

Abstract

Organic polymers have the potential to be electrode materials for lithium–ion batteries due to their lower solubility, lower self-discharge rates, high mechanical strength, greater flexibility, superior thermal stability, and versatility. In this paper, the density functional theory (DFT) was applied to investigate industrial polymers as electrode materials for lithium–ion batteries. The charge/discharge potentials of reported polymer electrode materials for lithium–ion batteries were collected, and the experimental values were fitted linearly with the values of ΔEpoly (as shown in Eq. (2b)) calculated with a single-molecule model to obtain a semi-empirical formula, which was subsequently applied to predict the charge/discharge potentials of industrial polymers. The results showed that 16th (polypyromellitic diphenyl sulfide), 17th (polypyromellitic diphenyl ether imine), and 23rd (polypyromellitic diphenylmethaneimine) materials have better electrochemical performance than the other materials in this paper, and we also find that the material, such as polypyromellitic diphenylmethaneimine, containing low electronegative heteroatom and electron-donating groups, has a low potential value.