Class Statistics
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.
Top Hydrogen Storage Hydrides
Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.
| Formula | Band Gap | Best EAH (eV/atom) | Stability | DFT Sources | Recipes |
|---|---|---|---|---|---|
| HN | 1.78–4.36 eV | 0.1478 | Above hull | 3 | 0 |
| MgH2 | 1.95–3.71 eV | 0.0000 | On hull (stable) | 2 | 2 |
| CaH2 | 0.65–3.03 eV | 0.0000 | On hull (stable) | 2 | 0 |
| LiH | 2.98 eV | 0.0000 | On hull (stable) | 2 | 0 |
| AlH3 | 2.20–3.19 eV | 0.0000 | On hull (stable) | 2 | 0 |
| BH3 | 5.33 eV | 0.0122 | Near hull (likely stable) | 2 | 0 |
| H3N | 3.73–4.45 eV | 0.0000 | On hull (stable) | 2 | 0 |
| CaClH | 3.84 eV | 0.0000 | On hull (stable) | 2 | 0 |
| NaBH4 | 5.45–6.65 eV | 0.0000 | On hull (stable) | 2 | 0 |
| HLi | 2.98 eV | 0.0000 | On hull (stable) | 2 | 0 |
| BH2N | 5.34 eV | 0.0122 | Near hull (likely stable) | 2 | 0 |
| H4IN | 3.65–3.76 eV | 0.0000 | On hull (stable) | 3 | 0 |
| LiH2N | 2.78–3.91 eV | 0.0000 | On hull (stable) | 2 | 0 |
| B5H9 | 5.71–5.98 eV | 0.0192 | Near hull (likely stable) | 3 | 0 |
| LiBH4 | 0.94–6.82 eV | 0.0000 | On hull (stable) | 2 | 0 |
| BH6N | 2.70–6.11 eV | 0.0469 | Metastable | 2 | 0 |
| NaH | 1.03–3.77 eV | 0.0000 | On hull (stable) | 2 | 0 |
| LiBeH3 | 2.71–4.97 eV | 0.0020 | Near hull (likely stable) | 2 | 0 |
| Li2HN | 2.08–2.82 eV | 0.0000 | On hull (stable) | 2 | 0 |
| H8Li4N4 | 2.78–3.91 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Rb2MgH4 | 3.31–4.01 eV | 0.0133 | Near hull (likely stable) | 2 | 0 |
| H16N16 | 1.78–4.36 eV | 0.1478 | Above hull | 2 | 0 |
| B2H3 | 3.11 eV | 0.0346 | Metastable | 1 | 0 |
| B3H4 | 2.34 eV | 0.1678 | Above hull | 1 | 0 |
| H4Li4 | 2.66–3.02 eV | 0.0000 | On hull (stable) | 2 | 0 |
| BH4N | 5.73–5.95 eV | 0.0429 | Metastable | 1 | 0 |
| LiAlH4 | 3.89–4.75 eV | 0.0131 | Near hull (likely stable) | 2 | 0 |
| CaHCl | 3.84 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Al2H8Na2 | 1.87–4.67 eV | 0.0000 | On hull (stable) | 2 | 0 |
| H34N10S6Si2 | 3.34 eV | 0.0000 | On hull (stable) | 2 | 0 |
| H8Mg4 | 1.95–3.71 eV | 0.0000 | On hull (stable) | 2 | 0 |
| LiHS | 3.78–3.89 eV | 0.0000 | On hull (stable) | 2 | 0 |
| Mg2NiH4 | 0.39–1.57 eV | 0.0000 | On hull (stable) | 2 | 0 |
| As2Ca3HLi | 1.44 eV | 0.0000 | On hull (stable) | 1 | 0 |
| BH4Na | 5.45–6.65 eV | 0.0000 | On hull (stable) | 2 | 0 |
| CaGaGeH | 0.44 eV | 0.0000 | On hull (stable) | 1 | 0 |
| CaHI | 3.53 eV | 0.0000 | On hull (stable) | 1 | 0 |
| K3AlH6 | 1.80–2.88 eV | 0.0000 | On hull (stable) | 2 | 0 |
| KBH4 | 1.40–6.22 eV | 0.0000 | On hull (stable) | 2 | 0 |
| NaAlH4 | 1.87–4.67 eV | 0.0000 | On hull (stable) | 2 | 0 |
| H8N4Na4 | 1.95 eV | 0.0000 | On hull (stable) | 2 | 0 |
| LiBH | 0.47–5.61 eV | 0.0000 | On hull (stable) | 2 | 0 |
| NaHS | 3.16 eV | 0.0000 | On hull (stable) | 2 | 0 |
| H4Li8N4 | 2.08–2.82 eV | 0.0000 | On hull (stable) | 2 | 0 |
| KAlH4 | 4.80–5.07 eV | 0.0000 | On hull (stable) | 2 | 0 |
| LaH3 | 0.25 eV | 0.0000 | On hull (stable) | 2 | 0 |
| H16Mg8 | 1.95–3.71 eV | 0.0000 | On hull (stable) | 2 | 0 |
| LiHF2 | 8.04–8.60 eV | 0.0000 | On hull (stable) | 2 | 0 |
| CaHN | 2.19 eV | 0.0000 | On hull (stable) | 2 | 0 |
| H4NF | 5.96–6.31 eV | 0.0000 | On hull (stable) | 2 | 0 |
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.
What is the most data-rich hydrogen storage hydride?
Which hydrogen storage hydride has the widest band gap?
Why are complex hydrides often preferred over simple metallic hydrides?
What is the primary role of catalysts in hydrogen storage hydrides?
How does thermodynamic tuning improve hydride performance?
Are hydrogen storage hydrides considered safe for consumer use?
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