Lithium and sodium intercalation in a 2D NbSe2 bilayer-stacked homostructure: comparative study of ionic adsorption and diffusion behavior

Structural phase transition minimum energy pathways for the pristine monolayer, lithiated and sodiated NbSe 2 are shown. The structural robustness of the NbSe 2 H phase upon lithiation and sodiation indicates the stability under continuous charging and discharging processes.