One of the barrier for common usage of hydrogen energy system is storing hydrogen efficiently. Especially for mobile applications, it is very important to store hydrogen in small spaces reversibly. Metal-organic framework (MOF) structured materials step forward with the ability of reversible hydrogen storage which meet the storage targets. The MOF structured compounds were synthesized using Cu(II) and Zn(II) metals, trimesic acid (benzene 1,3,5 tricarboxylic acid) (TMA) and 1,10 phenantroline (Phen) building blocks. The compounds were activated thermally at 398 K for 4 days under a vacuum for sorption experiments. Then, DTA/TGA, FT-IR, powder-XRD, BET surface area and elemental analysis techniques were used to determine the molecular structures of the synthesized compound. Finally, the hydrogen storage properties were measured at 77 K and 1 bar of hydrogen pressure. In addition to experimental investigations, hydrogen adsorption characteristics and performances of the compounds were also determined with the molecular simulation calculations. It is found that the Cu(II) and Zn(II) compounds could uptake 2.652 wt. % (sim. 2.434 wt. %) and 1.383 wt. % (1.187 wt. %) respectively, at 77 K and 1 bar pressure. Consequently, hydrogen adsorption mechanism and capacities of the compounds clarified. And it is found out that the compounds have good storage performance in comparison to the previously reported MOFs. (C) 2015 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.