DC03 - Uppsala University - Sweden
Title: Multiscale modelling of ion transport and interfacial phenomena in Li-metal polymer batteries
Objective:
DC3 will develop and apply multiscale modelling methodology to help understand the processes involved in the challenges and electrochemical bottlenecks of Li-metal polymer batteries. Overcoming these hurdles is vital for the commercial success and industrialization of these devices. The main problems is general electrochemical stability, surface decomposition of electrolyte component on Li-metal and formation of interphase layers at both electrodes, bulk and interface ionic transfer and transport, and finally how these parameters affect cell behaviour and ageing. Since these problems occur on several length- and time-scales in the battery cell, a multi-scale approach where these are interconnected becomes necessary.
Expected results:
DC3 will construct a multi-scale model comprising surface and bulk chemical processes for Li-metal batteries based on DFT, semi-empirical methods, MD simulations and FEM cell modelling. The model will iteratively interconnect the different techniques and conceptual designs developed by the RIDERS consortium, which separately address the critical processes in these devices at different length (Ångström for specific reduction/oxidation processes to hundreds of μm for the battery cell) and time-scales (ps for charge transfer to days/months for battery cycling). Suggestions of novel solid polymer electrolyte will be made based on the performance of the material and correlations to the chemical processes, which will target improved chemical stability and ionic transport. Ion- coordinating motifs in the polymer which undergo side-reactions at the anode and cathode, respectively, will be identified, thereby rendering suggestions for development of specific bilayer electrolyte systems and protective coatings for the electrodes.
SUPERVISORS
