Rational crystal engineering of metal–organic frameworks for tailored structure and function

Abstract

Metal–organic frameworks (MOFs) have emerged as one of the most versatile classes of crystalline porous materials, offering unprecedented tunability in composition, topology, and functionality. Driven by the principles of crystal engineering, MOF research has progressed from structural assembly to rational design, enabling meticulous control over framework architecture, pore environments, and functional attributes. This highlight summarizes recent advances in crystal-engineering strategies, including in situ self-assembly, mixed-linker and mixed-metal design, post-synthesis modification and template-assisted synthesis. These techniques collectively empower precise modulation of porosity, surface chemistry and active-site distribution, thereby tailoring MOFs for applications in gas storage, catalysis, sensing, and energy conversion. Furthermore, this highlight outlines the central challenges that continue to constrain the practical deployment of MOFs and discusses emerging directions of future crystal engineering focusing on MOFs.