Fig. 4: Active sites and pathways for H2O2 generation. | Nature Communications

Fig. 4: Active sites and pathways for H2O2 generation.

From: Achieving a solar-to-chemical efficiency of 3.6% in ambient conditions by inhibiting interlayer charges transport

Fig. 4

a Distribution of holes (blue) and electrons (green) in TPC-3D obtained through the time-dependent density functional theory (TD-DFT) calculations (Isosurface value = 0.001). b The contribution of non-hydrogen atoms to holes and electrons in excited state and the corresponding atom labels. c Calculated free energy diagrams of two-electron water oxidation pathways toward H2O2 production on acetylene and electron-donor sites in TPC-3D. Inset: the adsorption configuration of OH* on different sites of TPC-3D. d In-situ DRIFTS under H2O of TPC-3D. e Molecular model and adsorption energy (Eadsorb) for TPC-3D when oxygen is adsorbed at alkynyl moieties. f In-situ DRIFTS of TPC-3D adsorbing O2 in the dark and then irradiating. g H2O2 yields through ORR at AQ moieties. Inset: the mechanism underlying the experimental processes. Photosynthesis was conducted in an argon atmosphere for 1 h, followed by immediate injection of pure O2 into the photocatalytic system after stopping the illumination. h In-situ DRIFTS of light in argon and dark in oxygen process of TPC-3D. i Key steps of H2O2 production by two-electron ORR process on AQ.

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