Document Type : Research Paper

Authors

• M. Arabieh ¹
• ِY. Taghipour Azar ²
• S. Shahab Naghavi ³
• S.J. Ahmadi ¹
• M.A. Khazaie ¹

¹ Nuclear Fuel Cycle Research School, Nuclear Science and Technology Research Institute, AEOI, P.O.Box: 11365-3486, Tehran - Iran

² Physics and Accelerators Research School, Nuclear Science and Technology Research Institute, AEOI, P.O.Box:11365-8486, Tehran-Iran

³ Department of Physical and Computational Chemistry, Shahid Beheshti University, P.O.Box: 1983969411, Tehran - Iran

Abstract

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.

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Keywords

• Isotope separation
• Metal-organic frameworks
• Density functional theory
• Dihydrogen complexes