Fig. 3. (a) DFT and AIMD optimized configurations of *FeOH, HO*FeOH, and *Fe(OH)2 intermediates in an FeNC catalyst, and (b) the RDFs of the Fe–N distance in *FeOH, HO*FeOH, and *Fe(OH)2 intermediates at 500 K within 10 ps of AIMD simulations.
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