Analysis and multiscale modeling of LI-ion BAtteries degradation for Bottom-up lifetime Assessment – ALIBABA

The present project is developed in the general framework of the electrochemical electricity storage (Theme 4.1 lithium storage devices) and focuses on the modeling of the electrochemical and chemical phenomena occurring at the interfaces in Li-Ion storage devices. The project ALIBABA aims at developing a multiscale physicochemical model which should allow to study, understand and predict the electrochemical reactivity at the interfaces in Lithium-Ion batteries and its impact on the device aging process. Derived from the MEMEPHYS model, already developed by one of the partners of the present project to describe analogous phenomena in PEMFC fuel cells (Proton Exchange Membrane Fuel Cell) , the project ALIBABA will take advantage of the experience previously developed in the PEFMC community to adapt the multiscale modeling to the peculiar features of the lithium-Ion batteries. A first simplified version of MEMEPHYS for batteries has already been developed by the same group, and the results are quite encouraging. This project will combine the expertise of French theoreticists (physicists and chemists) and experimentalists involved into the development of multiscale models and/or in the field of Li-ion batteries. The four partners will join around a common objective whose main goal is (i) to determine the relevant parameters responsible for the electrochemical performance of a Li-Ion battery, (ii) to extract these parameters by means of innovative theoretical (ab initio) and experimental methodologies and finally (ii) to study the dependence of the battery response to these parameters. The multi-scale model that we propose to develop will be a major breakthrough with existing studies in the field of Li-Ion battery. This is indeed the first multi-scale model of "bottom-up” type, able to use atomistic data obtained at the nano-, micro- and meso-scales, to model the electrochemical behavior of a complete cell. Its development will require linking the computed local microscopic quantities (thermodynamic and kinetic) to the measured macroscopic response of systems under accelerated aging processes. The model will combine quantum methods (Density Functional Theory), classical methods (Molecular Dynamics and Monte Carlo statistics) together with irreversible thermodynamics and interface electrochemistry. ALIBABA will be the core of a modular and scalable model allowing to reproduce the electrochemical device behavior in a full range of operating conditions. The innovative feature of this project mainly lies in the multi-scale description of the microscopic and macroscopic phenomena responsible for the aging of the electrochemical cells. The fact that a similar model was already developed for PEM fuel cells should guarantee the feasibility of the present project. At the interface between physics and chemistry, ALIBABA is also a driving force for creating bridges between several scientific communities using different concepts and languages to describe the electrochemical phenomena occurring in Li-Ion batteries.