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Fig. 9 | Nano Convergence

Fig. 9

From: Rational coordination regulation in carbon-based single-metal-atom catalysts for electrocatalytic oxygen reduction reaction

Fig. 9

a–c Atomistic structures of Fe-N4 sites with different extended local coordination structures: a Fe-N4-C10, b Fe-N4-C12, and c Fe-N4-C8. d Schematic of carbon-based Fe-N4 catalyst with abundant edge-hosted Fe-N4 sites for high-efficiency electrocatalytic ORR (top). Five possible atomic configurations of Fe-N4 sites with and without carbon defects (bottom). e Free energy diagrams of ORR on Fe-N4 sites with different configurations at U = -0.77 V and U = 0.13 V. f, g Highest-occupied molecular orbital (HOMO) and lowest-unoccupied molecular orbital (LUMO) distributions of the c-ND-Fe (f) and e-ND-Fe (g) sites. a-c Reproduced with permission from Ref. [104]. Copyright 2017, American Chemical Society. d, e Reproduced with permission from Ref. [122]. Copyright 2018, American Chemical Society. f, g Reproduced with permission from Ref. [124]. Copyright 2020, Wiley-VCH

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