The role of materials simulation in the design of Li-ion batteries: the case of Li2TiS3 cathode

The current worldwide effort to electrify the private transport sector is based on the availability of Li-ion cells with high specific energy, long cycle life and acceptable cost. Electrodes and electrolytes materials play a fundamental role in determining the performances of Li-ion cells. The use of critical raw materials, such as cobalt and graphite, is a crucial aspect for the LIBs market and novel materials have to be developed. Computational materials science is widely used to design new materials and to optimize the properties of the existing ones: in the field of Li-ion cells this approach led to a deeper understanding of many chemical-physical phenomena associated with the operation of the cell. After a general introduction, the main computational approaches to simulate the Li-ion cells materials will be presented including DFT methods and molecular dynamics. Finally the talk will concentrate on the development of a robust and predictive DFT method for the description of a disordered cubic Li2TiS3 system, a cobalt-free high capacity material showing promising properties as cathode in all-solid-state Li batteries.