Computational studies of organic electrode materials for Li and Na ion batterie

Organic materials are promising to be used as electrodes for Li/Na ion batteries, which can be sustainable and scalable. Moreover, many organic electrode materials provide similar performance in Li and Na ion batteries, which is not the case for most inorganic materials. As one of post-Li ion batteries, Na ion batteries with organic electrodes are especially attractive. At the beginning of my study, exciting progress had been made for organic electrodes in Li ion batteries, while few studies had been done for those in Na ion batteries. In this thesis, ab initio modelling is used to understand the charge-discharge mechanism and to predict performance of potential organic electrode materials for Li/Na ion batteries. Three classes of materials are considered: tetracyanides, conjugated dicarboxylates and polyaniline. Specifically, voltage-capacity curves are estimated, and effects of different functional groups and aggregate states are considered, and the performance is rationalized by analyzing electronic structure.