Adriana Lee Punaro

How does intercalation reshape layered structures? A first-principles study of sodium insertion in layered potassium birnessite

This work presents a first-principles study of the sodium intercalation process in a layered potassium birnessite (a layered manganese dioxide, δ-MnO2) using hybrid-level density functional theory. Understanding the intercalation processes of δ-MnO2 is a vital step in advancing i...