Fig. 4: Theoretical calculations for two-electron ORR. | Nature Communications

Fig. 4: Theoretical calculations for two-electron ORR.

From: Oxygen functionalization of carbon quantum dots enables efficient acidic hydrogen peroxide electrosynthesis

Fig. 4: Theoretical calculations for two-electron ORR.

a Simulation models of CQDs, CQDs-COOH, CQDs-OH and CQDs-CHO. Simulated C 1 s XPS of b CQDs-COOH, c CQDs-OH and d CQDs-CHO. The absolute binding energy values of the calculated C 1 s core-level full spectra of CQDs are calibrated to the well-established C-C peak position at 284.8 eV. e Distribution of *OOH formation free energies (ΔG*OOH) on three CQDs, highlighting differences between sp2-C and sp3-C adsorption sites. The statistics distributions of ∆G*OOH are obtained from the calculation of sp3-C sites on three CQDs, f Correlation between the relative C 1 s core-level shifts and the average ∆G*OOH adsorption energies on three CQD variants. The dashed line denotes the optimal energy for 2e⁻-ORR, while the solid line is a linear fit. For clarity, the absolute C 1 s core-level position of CQDs-COOH is referenced as 0 eV. Source data for this figure are provided in the Source Data file.

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