Lithium ion battery electrodes predicted from manufacturing simulations: Assessing the impact of the carbon-binder spatial location on the electrochemical performance

Abstract

We report a novel computational simulation study of the performance of Lithium Ion Battery (LIB) NMC electrodes for different compositions. The novelty of this work relies on the explicit consideration with three-dimensional resolution of the Active Material (AM) and the Carbon-Binder Domains (CBD) resulting from simulations of the electrode manufacturing processes and considered as spatially separated phases. A multi-phase volumetric mesh is generated and imported into COMSOL Multiphysics using the INNOV meshing algorithm recently published by us. A 4D-resolved electrochemical model is then applied to simulate the electrochemical behavior of the electrode mesostructure upon LIB cell discharge. Several mesostructural parameters are extracted and the differences in the electrochemical response due to the variations of these parameters are investigated. Furthermore, the 4D-resolved electrochemical model allows assessing the impact of CBD spatial location and its transport properties towards Li+ on the overall electrochemical response, as well as identifying spatial operation heterogeneities inside the electrode. The model assesses then phenomena which are very difficult to investigate based only on experimental approaches, and it aims to become a useful complementary tool of them.