fig19

Figure 19. (A) Top and side view of the Ti₃C₂Se₂ with bilayer; (B) OCVs vs. Li-ion concentration, and (C) the partial density of states (PDOS) of Ti₃C₂Se₂, (D) Schematic illustration of the diffusion path of Li-ions in the double-deck Ti₃C₂Se₂. The corresponding energy profiles and the configurations of transition states (TS) are also provided^[128], Copyright 2019, Elsevier. (E) Top view and side view of chalcogen-functionalized monolayer V₂CX₂ (X = S, Se, and Te), (F) Electronic band structures of monolayer V₂CSe₂, (G) The calculated difference charge densities of one Li-adsorbed monolayer V₂CSe₂, with isosurface 0.008 e/borh³, the blue region represents electron depletion, while the yellow region represents electron accumulation,(H) Top view of three adsorption sites and the most favorable diffusion path upon the monolayer V₂CS₂, (I) Energy profile of the A -B - A path upon monolayer V₂CS₂^[129]. Copyright 2021, The Royal Society of Chemistry and the Chinese Chemical Society.