Simulating favorable adsorption in lithium-ion batteries using a novel cellular-automaton-based method

Abstract

The advances in micro and nano-technologies have increased the demand to study surface effects such as adsorption using novel methods. Cellular automata, being a simple and to some extend intuitive method, seems a great candidate. Here, we have developed a simple adsorption model based on cellular automata to model 'favorable' adsorption isotherms. Using intuitive local rules based on the three common adsorption isotherms, i.e., Langmuir, Elovich, and Hill-Deboer isotherms, the model matched the predicted behavior of these isotherms completely. To further show the power of the model, we analyzed the adsorption of Li-ions on titania. Although we have neglected the absorption in the bulk of the titania, our results are in good accord with the experimental data. This accordance shows that even using a high level of simplification, the model can predict the behavior of a very complicated system such as a Li-ion battery. Therefore, considering the potential of parallelization, ease of calibration with experiments, and modifiability, this model can serve as a suitable computational tool for studying adsorption.