Tailoring Metal- Organic Frameworks for High Capacity Hydrogen Storage under Moderate Conditions

Abstract

Hydrogen’s potential as a clean energy vector hinges on safe, efficient storage at near ambient temperatures and pressures. This paper reports a comprehensive investigation into a family of zirconium based metal–organic frameworks (MOFs) functionalized with open metal sites and fluorinated channels. Systematic post synthetic exchange of linkers modulates pore hydrophobicity and binding enthalpy, achieving record volumetric uptakes of 55?g?L?¹ at 100?bar and 298?K—exceeding U.S. Department of Energy targets. Synchrotron X ray diffraction and neutron scattering elucidate multiple adsorption sites, revealing cooperative interactions that distribute hydrogen uniformly and mitigate heat of adsorption spikes. Complementary molecular dynamics simulations corroborate experimental isotherms and guide further linker optimization. Prototype tanks employing pelletized MOFs embedded in lightweight aluminum matrices retain 92?% of initial capacity after 1?000 adsorption–desorption cycles. Techno economic analysis suggests cost parity with compressed gas cylinders when mass production economies are considered, underscoring the technology’s commercial promise.

Keywords: Metal–organic frameworks, Hydrogen storage, Adsorption thermodynamics, Post synthetic modification, Energy materials