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Enhanced Modeling and Optimization of Batteries Incorporating Lithium-ion Elements

Final Report Summary - E-MOBILE (Enhanced Modeling and Optimization of Batteries Incorporating Lithium-ion Elements)

The goal of the E-MOBILE project was to establish a multi-scale platform for the simulation of Lithium-ion batteries (LIBs) going from the atomic up to the device level. A general framework was developed to determine the diffusion mechanisms of Li-ions in cathode and anode materials, evaluate the electro-thermal conductivity of these structures, and plug in the results into a continuous model capable of predicting the charging and discharging characteristics of the considered batteries. The major results include (i) the extension of an existing tool to perform electrical and thermal transport in battery electrodes from first-principles, (ii) the implementation of a parallel and versatile code to simulate the device properties of Li-ion batteries, (iii) the investigation of SnO and SnO2 as potential anode materials and the prediction of their phase transformations, (iv) the verification of the chosen modelling approach with LiCoO2, a widely studied cathode material, (v) the exploration of Li-intercalation in 2-D transition metal dichalcogenide such as MoS2 and its influence on their thermal properties, (vi) the examination of the lithiation and delithation dynamics of Si nanowires, a very promising alternative to graphite as anode material of LIBs, (vii) the highlighting of the interplay between lithiated nanostructures and their electrical and thermal characteristics, and (viii) automated optimizations of the LIB performance with genetic algorithms. Most of the developed tools and physical models have been (or will be) made available to the scientific community as open-source packages, thus opening up new opportunities in the design of future LIBs.