Hydrogen storage materials based on metal hydrides

Recent advancements in metal hydride-based hydrogen storage materials have demonstrated remarkable improvements in gravimetric and volumetric capacities. For instance, magnesium-based hydrides (MgH₂) have achieved a gravimetric capacity of 7.6 wt% H₂, while complex hydrides like sodium alanate (NaAlH₄) exhibit reversible hydrogen storage capacities of up to 5.6 wt% H₂ under moderate conditions. The introduction of transition metal catalysts, such as titanium (Ti) and nickel (Ni), has significantly enhanced the kinetics of hydrogen absorption and desorption, reducing activation energies by up to 50%. For example, Ti-doped MgH₂ shows a desorption temperature reduction from 400°C to 300°C, with a hydrogen release rate of 0.5 wt%/min at 300°C. These developments underscore the potential of metal hydrides for practical hydrogen storage applications.

The exploration of nanostructured metal hydrides has opened new avenues for optimizing hydrogen storage performance. Nanoconfinement of hydrides within porous scaffolds, such as carbon aerogels or metal-organic frameworks (MOFs), has led to unprecedented improvements in sorption kinetics and cycling stability. For instance, LiBH₄ confined within a carbon scaffold exhibits a hydrogen desorption temperature reduction from 400°C to 150°C, with a capacity retention of 95% over 100 cycles. Additionally, nanosizing MgH₂ particles to below 10 nm has resulted in a doubling of the hydrogen release rate to 1 wt%/min at 300°C. These findings highlight the critical role of nanoscale engineering in overcoming the thermodynamic and kinetic limitations of traditional bulk hydrides.

The development of multicomponent hydride systems has emerged as a promising strategy for tailoring hydrogen storage properties. Ternary hydrides, such as Li-Mg-N-H and Na-Li-Al-H systems, have demonstrated synergistic effects that enhance both capacity and reversibility. For example, the Li-Mg-N-H system achieves a reversible capacity of 5.5 wt% H₂ with an enthalpy change of -40 kJ/mol H₂, significantly lower than that of pure MgH₂ (-75 kJ/mol H₂). Furthermore, the incorporation of rare-earth elements like lanthanum (La) into complex hydrides has improved cycling stability, with LaNi₅-based systems retaining over 90% capacity after 1,000 cycles at room temperature. These multicomponent systems represent a paradigm shift in designing high-performance hydrogen storage materials.

Recent studies have also focused on leveraging computational methods to accelerate the discovery and optimization of metal hydride materials. Density functional theory (DFT) calculations have enabled the prediction of thermodynamic properties and reaction pathways for novel hydride compositions with high accuracy. For instance, DFT-guided screening identified Ca(BH₄)₂ as a promising candidate with a theoretical capacity of 11.5 wt% H₂ and an enthalpy change of -45 kJ/mol H₂. Machine learning algorithms have further expedited material discovery by analyzing vast datasets to identify optimal dopants and nanostructures. A recent study using machine learning predicted that vanadium-doped MgH₂ would exhibit a desorption temperature reduction by 20%, which was experimentally validated with a measured temperature drop from 400°C to 320°C.

Finally, the integration of metal hydrides into hybrid storage systems has shown potential for addressing the challenges associated with standalone hydride materials. Combining metal hydrides with chemical or physical sorbents, such as ammonia borane or activated carbon, has resulted in enhanced overall performance metrics. For example, a hybrid system comprising MgH₂ and ammonia borane achieved a combined gravimetric capacity exceeding 10 wt% H₂ while maintaining rapid kinetics at temperatures below 200°C . Additionally , hybrid systems incorporating MOFs as spillover catalysts have demonstrated improved cycling stability , retaining over 80 % capacity after 500 cycles . These hybrid approaches pave the way for scalable , efficient , and cost - effective hydrogen storage solutions .

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