Synthesis and hydrogen storage studies of metal−organic framework UiO-66

► UiO-66 was synthesized in octahedral crystals of well-defined sizes at low temperature. ► The sample had a high specific surface area (1358 m2/g). ► UiO-66 showed a significant hydrogen uptake increased to 3.35 wt% at 77 K and 1.8 MPa. ► According to GCMC simulation, the phenyl rings of the BDC linkers were the first adsorption sites.