A modified cellular automaton model for simulating ion dynamics in a Li-ion battery electrode

Lithium-ion batteries are the dominant energy storage tools for electric vehicles and portable devices. Their prospects depend on the development of new electrode materials. The electrode properties are highly affected by phenomena on the electrode’s surfaces. Besides experimental means, there are various simulation ways to investigate these phenomena where experiments have difficulty analyzing. However, simulating some of these events is challenging for existing simulation methods, and researchers are looking for new simulation tools to fill this gap. Here, we focus on developing and evaluating a new method for studying the key surface phenomenon inside a battery electrode in nanoscale, i.e., adsorption. In particular, we are interested in the adsorption behavior of ions on the surface of a nanosized electrode. We developed a general cellular automata model for studying the adsorption behavior of various materials, where desorption and intercalation happen during an adsorption process. The model results are compared with Freundlich isotherm and show a high resemblance. Also, an experiment concerning the lithium-ion adsorption on Titania nanotube is modeled with our C.A. model. The model is highly time-efficient and exhibits spectacular performance for simulating relatively complex systems as the results are quite close to the experimental results. As this model is general, its local rules and parameters can be modified and calibrated easily with either experiment or simulation, enabling one to study various sorption behaviors.