fig9

Figure 9. (A) Free-energy path and (B) calculated overpotentials of the ORR for the Fe₁@FeSA-N-C, Fe₁₃@FeSA-N-C, FeNP@FeSA-N-C, and FeSA-N-C models. (C) LSV curves of FeAC@FeSA-N-C, FeSA-N-C, N-C, and Pt/C in O₂-saturated 0.1 M KOH solution with a rotation rate of 1,600 rpm and a sweep rate of 10 mV s^-1. Reproduced with permission from Ref.^[110], © American Chemical Society 2019. (D) Fe-N radical distribution function profiles of the Fe-N₄ moiety in the models of bare Fe-N₄ and Fe-N₄/Fe₄-N₆ at 25 and 80 °C. Wavy arrows are used to indicate the amplitude of Fe-N bond-length fluctuation. (E) Snapshots of Fe-N₄ and Fe-N₄/Fe₄-N₆ obtained from MD simulations at 80 °C. The initial configuration (left) and an intermediate state (right) are provided to show the elongation of the Fe-N bond as marked by the yellow box. (F) Time-resolved CO₂ formation after exposure to continuous CO flow and (G) in situ DRIFTS of CO adsorption. Reproduced with permission from Ref.^[112], © American Chemical Society 2022.