Toward the understanding of solid-state electrolyte/cathode interfaces of all-solid-state lithium-ion batteries through multiscale modelling

The smooth societal transition towards zero carbon emission technologies, from fossil fuel to renewable energy sources only, including transition from combustion engine-power cars to electrical vehicles, requires efficient and safe energy storage technologies.
Among the various battery technologies being available today, allsolid-state lithium-ion batteries (LiASSBs) have attracted considerable attention, because of their several advantages, such as high thermal stability, non-flammability, long lifetime and many more.

However, the realization of LiASSBs is hindered by limited understanding of the nanometer-thin solid-state electrolyte/electrode buried interfaces. In this project, we aim to shed light on the solidstate electrolyte/cathode interfaces using a combined multiscale modelling and experimental methodologies, ultimately leading to a full understanding of the buried interface and the factors that control the interface chemistry. For this purpose, an international network is
set up to bring together the necessary expertise. My knowledge on electrochemical interfaces is supported with the know-how of the SURF group in “all-solid-state batteries” and the ALGC group in “computational quantum chemistry”. Furthermore, long-term research stays in the Hautier research group (UCL, Belgium) and van Duin research group (PSU, USA) provide the expertise in complementary approaches, such as ab-initio molecular dynamics and the use of reactive force fields, ReaxFF and eReaxFF