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.