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. 2023 Nov 8;14:7210. doi: 10.1038/s41467-023-42756-8

Fig. 1. DFT calculation.

Fig. 1

a Calculated relative energies along the stretching pathway of the Co atom from Co10 to CoSA/C or CoN4 model by CI-NEB, b Calculated relative energies of CoN4, Co2N6, and Co2N5 models. c Charge density difference and Bader charge diagrams; d PDOS; e linear correlation between magnetic moment and |ΔGOOH*-OH*|; f the ΔGOOH* to ΔGOH* scaling for Co16, Co10, Co4, CoN4, and Co2N5 models relative to the universal and ideal scaling lines; and g linear correlation between the magnetic moment and ΔGH*. Free energy diagrams of CoN4 and Co2N5 models for h ORR, i OER, and j HER.