Fig. 5: Reactive sites in photocatalytic H2O2 production.

a O2-TPD curves. b Molecular structure models with atomic numbering. c ELF with 0 and 2 GPa (isolevel = 0.8). d Hot spot diagram of vertical (V) and plane (P) adsorption energies of O2 for each C or N atom at 0 and 2 GPa.