Fig. 5: Mechanistic investigation through DFT. | Communications Chemistry

Fig. 5: Mechanistic investigation through DFT.

From: Highly efficient and selective electrocatalytic hydrogen peroxide production on Co-O-C active centers on graphene oxide

Fig. 5

a The model of Co-O3-C structure used for DFT calculation. The brown, red and blue balls represent C, O and Co atoms, respectively. b The reaction cycle scheme of the intermediates in four-electron and two-electron ORR process on the Co-O3 catalytic center. c Free energy diagrams of four-electron under equilibrium state (U = 0.41 V), and d free energy diagrams of two-electron ORR under equilibrium state (U = −0.13 V).

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