Theoretical Study on Graphite and Lithium Metal as Anode Materials for Next-Generation Rechargeable Batteries

This thesis describes in-depth theoretical efforts to understand the reaction mechanism of graphite and lithium metal as anodes for next-generation rechargeable batteries. The first part deals with Na intercalation chemistry in graphite, whose understanding is crucial for utilizing graphite as an anode for Na-ion batteries. The author demonstrates that Na ion intercalation in graphite is thermodyn...