fig2

Figure 2. (A) Optimized structures of Fe₂Mo@γ-GDY; (B) DOS of Fe₂Mo@γ-GDY with the Fermi level set at 0 eV, where the black and red lines represent spin up and spin down, respectively; (C) Frequency of Fe₂Mo@γ-GDY; (D) AIMD simulation of Fe₂Mo-D@γ-GDY at the temperature of 300 K under aqueous conditions. γ-GDY: γ-graphdiyne; DOS: density of states.