Contacts: Asst. Prof. Ivano E. Castelli, DTU Energy, ivca@dtu.dk; Ass. Prof. Juan Maria Garcia Lastra, DTU Energy, jmgla@dtu.dk
The rechargeable magnesium and sodium battery constitutes an example of promising, alternative non-Li energy storage systems. One of the key challenges is to discover novel cathode materials that can improve the current technology. The most used cathode for Mg-ion batteries, in fact, is the Chevrel phase of Mo6S8 which has limitation in both Mg-transport and overall capacity.
In this project, we use density functional theory (DFT) with a automated high-throughput screening approach to identify possible new cathode materials in different crystal structures. Possible templates that will be investigated are perovskites (in different phases like cubic, layered, anti, ...), spinel, fluorite, 2D materials. Using a workflow that we have recently implemented, you will calculate the relevant properties that the material should have to be potentially interesting for experimental synthesis and characterization. The workflow starts with the optimization of the crystal structure and proceed with an estimation of the theoretical capacity, obtained by intercalating Mg and Na ions in the pristine structure. If the capacity is better or, at least, comparable with state-of-the-art cathodes, we will proceed with the more expensive calculations of diffusion barriers.
This project is a part of European projects in which we are currently involved. Possible candidate materials will be investigated by our experimental partners.