Next-Generation Computational and Experimental Tools for Understanding Nucleation and Growth of Metal–Organic Frameworks

In-situ characterization techniques, although complex, can provide a wealth of insight into material chemistry and evolution dynamics. Grasping the fundamental kinetics of material synthesis is essential to enhance and streamline these processes and facilitate easier scaleup. Metal–organic frameworks (MOFs), a class of porous crystalline materials discovered three decades ago, have been developed and implemented in various applications at the laboratory scale. However, only a few studies have explored the fundamental mechanisms of their formation that determine their physical structure and chemical properties. Independent experimental and theoretical investigations focusing on chemical kinetics have provided some understanding of the mechanisms governing MOF formation. However, more effort is needed to fully control their formation pathways and properties to enhance stability, optimize performance, and design strategies for scalable production. This Perspective highlights current techniques for studying MOF kinetics, discusses their limitations, and proposes multimodal experimental and theoretical protocols, emphasizing how improved data acquisition and multiscale approaches can advance scalable applications.