Atomic‐ and Molecular‐Level Design of Functional Metal–Organic Frameworks (MOFs) and Derivatives for Energy and Environmental Applications

Continuing population growth and accelerated fossil‐fuel consumption with recent technological advancements have engendered energy and environmental concerns, urging researchers to develop advanced functional materials to overcome the associated problems. Metal–organic frameworks (MOFs) have emerged as frontier materials due to their unique porous organic–inorganic hybrid periodic assembly and exceptional diversity in structural properties and chemical functionalities. In particular, the modular nature and modularity‐dependent activity of MOFs and MOF derivatives have accentuated the delicate atomic‐ and molecular design and synthesis of MOFs, and their meticulous conversion into carbons and transition‐metal‐based materials. Synthetic control over framework architecture, content, and reactivity has led to unprecedented merits relevant to various energy and environmental applications. Herein, an overview of the atomic‐ and molecular‐design strategies of MOFs to realize application‐targeted properties is provided. Recent progress on the development of MOFs and MOF derivatives based on these strategies, along with their performance, is summarized with a special emphasis on design–structure and functionality–activity relationships. Next, the respective energy‐ and environmental‐related applications of catalysis and energy storage, as well as gas storage‐separation and water harvesting with close association to the energy–water–environment nexus are highlighted. Last, perspectives on current challenges and recommendations for further development of MOF‐based materials are also discussed. Metal–organic frameworks (MOFs) are a preeminent class of nanoporous crystalline materials regarding their modular nature that guides the preparation of chemically and structurally diverse frameworks, and renders them promising candidates for many potential applications. Synthetic controllability of MOFs and MOF derivatives toward targeted structural properties and chemical functionalities for energy storage/conversion, gas storage/separation, and water remediation/harvesting applications are discussed to unveil design–structure and functionality–activity relationships.