Metal–organic frameworks (MOFs), have received great attention for catalytic applications, which are regarded to combine the advantages of homogeneous and heterogeneous catalysis. The control of pore structure, adsorption properties, and the nature of active sites and co-active sites of MOF-based materials is of vital importance for the catalytic performance. In this review, we summarize recent progress achieved in the functionalization of MOFs through modification of inorganic nodes and organic linkers, encapsulation of active species in their pore/matrices, and coating with functional materials. We further focus on the design of functional MOFs for advanced catalysis to achieve fast substrate diffusion, substrate accumulation/pre-activation, active site modification, multifunctional sites for cooperative catalysis, and high stability/reusability. Finally, possible future development of functional MOF catalysts towards practical application is presented. © 2019 Elsevier B.V.