491604.fig.009a
(a) 300°C Pyrolysis
491604.fig.009b
(b) 800°C Pyrolysis
491604.fig.009c
(c)
Figure 9: Theoretical FEFF8 Δμ = μ(Fe-N4-Cx-Oads)−μ(Fe-N4-Cx) signatures obtained for (a) 300°C and (b) 800°C pyrolysis conditions. The insets in (a, b) show the corresponding structural models utilized. Only the atoms encircled in these structural models were used for FEFF8 simulation. (c) Schematic illustration of the mono- and divacant defective pockets in amorphous carbon acting as anchors for active site formation during pyrolysis. Color codes: pink: Fe, blue: N, and black: C.