Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.399
Publication date: 16th December 2024
In many applications device performance can be significantly influenced by defects, surfaces, and interfaces, all of which may evolve during operation. Alkali metal ion batteries are no exception, and understanding of how individual atomic scale motifs affect their performance is crucial for development of next generation battery materials. For this, atomic scale modelling play an important part, linking the experimentally observed behaviour to atomic scale mechanisms. In this talk, I will present how we can use the atomic scale modelling toolbox, and discuss the latest results from our group on tackling these challenges, with examples taken from our work on lithium, sodium and potassium ion batteries. Focusing on hard carbon anodes materials, and their interfaces with electrolyte, we will see how surface defects can lead to irreversible capacity and dendrite formation, the effect of pore structure on metal intercalation, and then extend this treatment to investigate the initial stages of the solid electrolyte interphase (SEI) formation. Finally, we will assess how changing the alkali metal ion affects the electrochemical behaviour, what this means for future battery design, and how atomic scale modelling can play an important role in battery manufacturing.