fig8

Figure 8. (A and B) DOS of (A) Fe₁-NC_e and (B) Fe₁Mn₁-NC_e. (C) Schematic illustration of the upshift of the d-band center by a synergistic interaction between metal atoms. (D-F) Differential charge density of (D) Fe₁Mn₁-NC_e and H₂O₂ dissociated to 2OH* in (E) Fe₁-NC_e and (F) Fe₁Mn₁-NC_e (the isosurface level is 0.002 e/ų). Yellow and blue regions indicate areas where electrons are gained and lost, respectively. (G and H) Free-energy diagrams illustrating the POD-like (G) and OXD-like (H) mechanisms on Fe₁-NC_e and Fe₁Mn₁-NC_e in an acidic environment (inset: optimized geometries of intermediates). Reprinted with permission from Ref.^[44], Copyright 2024, American Chemical Society.