Fig. 6: DFT calculation.
From: Hydrogen-bonded organic frameworks for photocatalytic synthesis of hydrogen peroxide
a HOMO and LUMO of TTF-HOF and TTF-Bpy-HOF; b schematic diagram of the photosynthesized H2O2 through the O2 reduction reaction (ORR) and water oxidation reaction (WOR) pathways; calculated free-energy diagrams of c O2 reduction and d water oxidation pathways toward H2O2 production on the TTF-HOF and TTF-Bpy-HOF.
