fig3

Figure 3. (A) PDOS of Fe₂Mo, N₂ adsorbed at hollow site on Fe₂Mo@γ-GDY, and free N₂ molecule, surface. The black, blue, and red lines represent the outermost d orbitals, p orbitals, and s orbitals of the corresponding structures, respectively; (B) COHP for N≡N bond of free N₂ molecule, adsorbed N₂ on Fe₂Mo@γ-GDY. PDOS: Partial density of states; γ-GDY: γ-graphdiyne; COHP: crystal orbital Hamilton population.