New silicate materials for large Li- and Na-ion batteries
The goal of this project is to study the electrochemical performance of unexplored structures of lithium and sodium iron/manganese silicates for the application for low-cost rechargeable batteries. These structures will be selected on the basis of computational pre-screening using periodic Density Functional Theory approach in combination with phenomenological models. The screening is based on the prediction of the properties relevant to the performance of a candidate structure as a alkali-ion insertion host. For example, for alkali-ions the i) insertion redox potential ii) diffusion coefficient, iii) structural stability under (de)insertion, iv) electron/hole (polaron) structure and localisation, v) enthalpies of decomposition reactions (safety properties) iv) formation reactions etc. In addition to this, fundamental aspects of Fe and Mn redox activity in various coordination environments are investigated, including exotic metastable systems available only by means of electrochemical processing.