Structural insight into hydrogen adsorption mechanism in a Zr-based MOF using neutron powder diffraction

Hydrogen gas (H₂) plays an increasingly crucial role in the global transition toward sustainable energy, serving as a clean, efficient, and versatile energy carrier. When used as fuel, hydrogen produces only water as a byproduct. This makes hydrogen an attractive option for powering vehicles, generating electricity, and providing heat, all without carbon emissions. Metal-organic frameworks (MOFs), composed of metal ions or clusters connected by organic linkers, have demonstrated great promise in advancing H2 storage technology. Several MOFs with high gravimetric hydrogen storage capacities have been discovered, such as MOF-177 (11 wt.%, 77K, 70 bar) and NU-100 (16.4 wt.%, 77k, 70 bar). However, as research progressed, our group and others began to recognise the comparative importance of volumetric capacity, and it became clear that a trade-off exists between volumetric and gravimetric H2 storage. Various strategies have been developed to address this challenge, including densifying MOFs into monolithic forms and designing new high-density MOFs