Programmable Logic in Metal–Organic Frameworks for Catalysis

Abstract Metal–organic frameworks (MOFs) have emerged as one of the most widely investigated materials in catalysis mainly due to their excellent component tunability, high surface area, adjustable pore size, and uniform active sites. However, the overwhelming number of MOF materials and complex structures has brought difficulties for researchers to select and construct suitable MOF‐based catalysts. Herein, a programmable design strategy is presented based on metal ions/clusters, organic ligands, modifiers, functional materials, and post‐treatment modules, which can be used to design the components, structures, and morphologies of MOF catalysts for different reactions. By establishing the corresponding relationship between these modules and functions, researchers can accurately and efficiently construct heterometallic MOFs, chiral MOFs, conductive MOFs, hierarchically porous MOFs, defective MOFs, MOF composites, and MOF‐derivative catalysts. Further, this programmable design approach can also be used to regulate the physical/chemical microenvironments of pristine MOFs, MOF composites, and MOF‐derivative materials for heterogeneous catalysis, electrocatalysis, and photocatalysis. Finally, the challenging issues and opportunities for the future research of MOF‐based catalysts are discussed. Overall, the modular design concept of this review can be applied as a potent tool for exploring the structure–activity relationships and accelerating the on‐demand design of multicomponent catalysts.