Fe-Based Catalysts in MgH2 Hydrogen Storage: Mechanistic Insights, Stability Challenges, and a Roadmap for Scalable Design

Magnesium hydride (MgH2) is a promising solid-state hydrogen storage material owing to its high hydrogen capacity and low cost, yet its practical application is limited by sluggish kinetics, high operating temperatures, and poor cycling stability. Among various catalytic approaches, Fe-based catalysts have emerged as attractive candidates due to their abundance, compositional tunability, and effective promotion of hydrogen sorption reactions in MgH2 systems. This review critically summarizes recent progress in Fe-based catalysts for MgH2 hydrogen storage, encompassing elemental Fe, iron oxides, Fe-based alloys, and advanced composite catalysts with nanostructured and multicomponent architectures. Mechanistic insights into catalytic enhancement are discussed, with particular emphasis on interfacial electron transfer, catalytic phase evolution, hydrogen diffusion pathways, and synergistic effects between Fe-containing species and MgH2, supported by experimental and theoretical studies. In addition to catalytic activity, key stability challenges—including catalyst agglomeration, phase segregation, interfacial degradation, and performance decay during cycling—are analyzed in relation to structural evolution and kinetic–thermodynamic trade-offs. Finally, a roadmap for the scalable design of Fe-based catalysts is proposed, highlighting rational catalyst selection, interface engineering, and compatibility with large-scale synthesis. This review aims to bridge fundamental mechanisms with practical design considerations for developing durable and high-performance MgH2-based hydrogen storage materials.