MOFs-Based Materials for Solid-State Hydrogen Storage: Strategies and Perspectives

Exceptionally porous crystals with ultrahigh adsorption capacities, metal–organic frameworks (MOFs), have received recognition as leading candidates for the promotion of solid-state hydrogen storage. MOFs are compelling adsorbents given their impressive uptake under stringent cryogenic and high-pressure conditions for physisorption. The use of high-throughput screening to rapidly identify potential candidates, the understanding of structure–property correlations through molecular simulations, and the use of machine learning to predict material properties offer a more efficient approach to meeting these stringent operational constraints. Furthermore, the open metal sites and customizable pore structures act make MOFs as catalysts or nanoconfinement matrices, facilitating enhancements in the thermodynamics and kinetics of reactive chemical hydrides. Strategically harnessing the tunability of MOFs could unlock vast, untapped potential for enabling high-density, reversible hydrogen storage under real-world conditions, aligned with sustainability needs. This review establishes MOFs as an innovative platform in solid-state hydrogen storage by intertwining material discovery with engineering principles. The comprehensive analysis and consolidation of the research provides new perspectives to broaden the scope of the investigation and drive the widespread deployment and development of hydrogen energy.