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H2O2 production by photocatalysis has received considerable attention, while using MOF‐based materials as photocatalysts is still less explored. Ligand functionalization of MOFs is a decoration way at the molecular level, which provides the basis for the further modification of MOFs. In this concept, ligand functionalization of MOFs for photocatalytic H2O2 production has been systematically and extensively discussed. The strategies of ligand functionalization include grafting of functional groups (e. g. amino, methoxyl, boron and alkyl) and multiple ligand decoration. Correspondingly, some specific effects are achieved, e. g. improved charge carrier separation, enhanced O2 adsorption and hydrophobicity, which can realize efficient H2O2 production by photocatalysis. Meanwhile, reaction conditions and activities of photocatalytic H2O2 production have also been explicitly introduced in these studies. At last, the future perspectives are proposed. This concept sheds fresh light on the great potential of ligand functionalization of MOFs for photocatalytic H2O2 production. [ABSTRACT FROM AUTHOR]