The separation of Hydrogen Isotopes via Modified Metal Organic Frameworks

Hydrogen isotope separation can be achieved by confinement to small mesoporous structures or by strong adsorption sites. MOFs are attractive candidates for isotope separation, considering their tunable pore structures and the potential to introduce adsorption sites. In this research, we investigate the formation of elongated dihydrogen complexes near MOF’s open metal sites as a promising reaction for isotope separation. The electronic structure of all MOFs (M is the first-row transition metal) is studied based on density functional theory. The quantum chemical approach suggests Fe-MOF as a promising candidate for isotope separation by modeling the non-covalent interactions with the active site/H2 cluster.