Metal–Organic Framework Materials for Hydrogen Storage Applications

Hydrogen, as a clean and renewable energy carrier, offers a promising solution to the global energy challenge, yet its safe and efficient storage remains a critical bottleneck. Metal–organic frameworks (MOFs), with their ultrahigh surface area, tunable porosity, and excellent stability, have emerged as leading candidates for physical hydrogen storage. This review systematically surveys recent progress in MOF-based hydrogen storage, organized by metal center type and examines the distinct adsorption mechanisms that govern hydrogen uptake. The regulatory effects of critical parameters including metal ion selection, pore architecture, and ligand functionalization on hydrogen storage capacity are analyzed in detail. Beyond material-level discussion, this review discusses the potential of MOFs for cryo-compressed hydrogen storage conditions. Key challenges facing practical deployment, including synthesis scalability, structural stability under cryogenic high-pressure cycling, and the knowledge gap in multi-cycle temperature-swing stability, are critically assessed. The roles of computational simulations and machine learning in accelerating MOF discovery and high-throughput screening are also reviewed. Finally, an application-oriented outlook is presented, mapping MOF performance to three specific industrial scenarios with reference to relevant economic analyses, thereby bridging fundamental materials chemistry with practical engineering requirements.