Energy & Functional Oxides

Hydrogen Storage Hydrides

Metal and complex hydrides — MgH2, NaAlH4, LaNi5-based AB5 phases — that pack hydrogen at densities exceeding the liquid. Thermodynamic tuning toward room-temperature cycling remains the central challenge.

At a glance

Class Statistics

Compounds Tracked
16,208
Multi-Source DFT
272
With Synthesis Routes
1
Avg. Agreement
0.60 / 1.00
Overview

What are Hydrogen Storage Hydrides?

Hydrogen storage hydrides represent a critical class of materials engineered to address the volumetric challenges of storing hydrogen gas. By chemically binding hydrogen within a solid-state lattice, these materials achieve hydrogen densities that can surpass those of liquid hydrogen. This class encompasses a diverse range of chemistries, primarily categorized into metallic hydrides, complex hydrides, and chemical hydrides. Metallic hydrides, such as the well-known LaNi5-based AB5 phases, function through the reversible absorption of hydrogen into an interstitial lattice site. Complex hydrides, including alanates like NaAlH4 and borohydrides, utilize strong covalent bonding within anionic complexes to store higher weight percentages of hydrogen. Magnesium hydride (MgH2) serves as a quintessential example of a light-metal hydride that offers high storage capacity but requires significant thermal energy for release. The fundamental scientific challenge for these materials lies in thermodynamic tuning; researchers strive to lower the enthalpy of decomposition to enable hydrogen release at near-ambient temperatures while maintaining rapid kinetics and long-term cycle stability. These materials are essential for the advancement of a hydrogen-based economy, providing a safer, more compact alternative to high-pressure gas tanks. By enabling solid-state storage, hydrides facilitate the integration of hydrogen fuel cells into portable electronics, stationary power systems, and heavy-duty transportation sectors, where space and safety are paramount considerations. Ongoing research focuses on nanostructuring, catalyst doping, and the development of multi-component systems to overcome the kinetic barriers inherent in bulk metal hydrides, ultimately aiming to balance the trade-offs between storage capacity, operating temperature, and material durability.

Members

Top Hydrogen Storage Hydrides

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
HN1.78–4.36 eV0.1478Above hull30
MgH21.95–3.71 eV0.0000On hull (stable)22
CaH20.65–3.03 eV0.0000On hull (stable)20
LiH2.98 eV0.0000On hull (stable)20
AlH32.20–3.19 eV0.0000On hull (stable)20
BH35.33 eV0.0122Near hull (likely stable)20
H3N3.73–4.45 eV0.0000On hull (stable)20
CaClH3.84 eV0.0000On hull (stable)20
NaBH45.45–6.65 eV0.0000On hull (stable)20
HLi2.98 eV0.0000On hull (stable)20
BH2N5.34 eV0.0122Near hull (likely stable)20
H4IN3.65–3.76 eV0.0000On hull (stable)30
LiH2N2.78–3.91 eV0.0000On hull (stable)20
B5H95.71–5.98 eV0.0192Near hull (likely stable)30
LiBH40.94–6.82 eV0.0000On hull (stable)20
BH6N2.70–6.11 eV0.0469Metastable20
NaH1.03–3.77 eV0.0000On hull (stable)20
LiBeH32.71–4.97 eV0.0020Near hull (likely stable)20
Li2HN2.08–2.82 eV0.0000On hull (stable)20
H8Li4N42.78–3.91 eV0.0000On hull (stable)20
Rb2MgH43.31–4.01 eV0.0133Near hull (likely stable)20
H16N161.78–4.36 eV0.1478Above hull20
B2H33.11 eV0.0346Metastable10
B3H42.34 eV0.1678Above hull10
H4Li42.66–3.02 eV0.0000On hull (stable)20
BH4N5.73–5.95 eV0.0429Metastable10
LiAlH43.89–4.75 eV0.0131Near hull (likely stable)20
CaHCl3.84 eV0.0000On hull (stable)20
Al2H8Na21.87–4.67 eV0.0000On hull (stable)20
H34N10S6Si23.34 eV0.0000On hull (stable)20
H8Mg41.95–3.71 eV0.0000On hull (stable)20
LiHS3.78–3.89 eV0.0000On hull (stable)20
Mg2NiH40.39–1.57 eV0.0000On hull (stable)20
As2Ca3HLi1.44 eV0.0000On hull (stable)10
BH4Na5.45–6.65 eV0.0000On hull (stable)20
CaGaGeH0.44 eV0.0000On hull (stable)10
CaHI3.53 eV0.0000On hull (stable)10
K3AlH61.80–2.88 eV0.0000On hull (stable)20
KBH41.40–6.22 eV0.0000On hull (stable)20
NaAlH41.87–4.67 eV0.0000On hull (stable)20
H8N4Na41.95 eV0.0000On hull (stable)20
LiBH0.47–5.61 eV0.0000On hull (stable)20
NaHS3.16 eV0.0000On hull (stable)20
H4Li8N42.08–2.82 eV0.0000On hull (stable)20
KAlH44.80–5.07 eV0.0000On hull (stable)20
LaH30.25 eV0.0000On hull (stable)20
H16Mg81.95–3.71 eV0.0000On hull (stable)20
LiHF28.04–8.60 eV0.0000On hull (stable)20
CaHN2.19 eV0.0000On hull (stable)20
H4NF5.96–6.31 eV0.0000On hull (stable)20
Reference

Frequently Asked Questions

How many hydrogen storage hydrides are in the database?

16,208 hydrogen storage hydrides are tracked, of which 272 have multi-source DFT validation and 1 have documented synthesis routes.

More questions
What is the most data-rich hydrogen storage hydride?
HN is the most thoroughly characterized, with 709 reported structures.
Which hydrogen storage hydride has the widest band gap?
Among the top compounds, LiHF2 has the widest reported DFT band gap (8.60 eV).
Why are complex hydrides often preferred over simple metallic hydrides?
Complex hydrides generally offer a higher gravimetric hydrogen storage capacity compared to traditional metallic hydrides, making them more attractive for weight-sensitive applications like mobile fuel cells.
What is the primary role of catalysts in hydrogen storage hydrides?
Catalysts are added to these materials to accelerate the kinetics of hydrogen absorption and desorption, allowing the materials to reach equilibrium more quickly at lower operating temperatures.
How does thermodynamic tuning improve hydride performance?
Thermodynamic tuning involves modifying the chemical composition to adjust the stability of the metal-hydrogen bond, which helps lower the heat required to release hydrogen, ideally moving the process closer to room temperature.
Are hydrogen storage hydrides considered safe for consumer use?
Yes, because they store hydrogen in a solid state at lower pressures than gaseous storage, they significantly reduce the risks associated with high-pressure leaks or catastrophic tank failure.
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