fig8

Figure 8. (A) The schematic illustration of the relationship between hydrogenation, dehydrogenation and hydrogen-induced disproportionation in Zr₂Fe-H system with lattice structures of Zr₂Fe, Zr₂FeH₂, Zr₂FeH₅, ZrFe₂ and ZrH₂ PDOS and interstices diagram of Zr₂FeH₅ (B) and ZrH₂ (C) A typical example of Zr₃Fe interstices (D) and calculated COHP between Zr, Fe and H in Zr3Fe (E-F). PDOS: Projected density of states; COHP: Crystal orbital hamilton population.