Molecular Engineering of Metal–Organic Frameworks for Boosting Photocatalytic Hydrogen Peroxide Production

Abstract The development of novel metal–organic frameworks (MOFs) as efficient photocatalysts for hydrogen peroxide production from water and oxygen is particularly interesting, yet remains a challenge. Herein, we have prepared four cyclic trinuclear units (CTUs) based MOFs, exhibiting good light absorption ability and suitable band gaps for photosynthesis of H 2 O 2 . However, Cu‐CTU‐based MOFs are not able to photocatalyzed the formation of H 2 O 2 , while the alteration of metal nodes from Cu‐CTU to Ag‐CTU dramatically enhances the photocatalytic performance for H 2 O 2 production and the production rates can reach as high as 17476 μmol g −1 h −1 with an apparent quantum yield of 4.72 %, at 420 nm, which is much higher than most reported MOFs. The photocatalytic mechanism is comprehensively studied by combining the isotope labeling experiments and DFT calculation. This study provides new insights into the preparation of MOF photocatalysts with high activity for H 2 O 2 production through molecular engineering.