A density functional theory study on the interaction of hydrogen molecule with MOF-177

The binding energies of H-2 molecule with metal-organic framework MOF-177 clusters at various possible interaction sites have been calculated using density functional theory. The binding energy of adsorbed H-2 molecule in MOF-177 was investigated, with the consideration of the favourable adsorption sites and the orientations at the inorganic cluster Zn4O and organic linker (1,3,5-benzenetribenzoate) in order to evaluate the role of these two principal components in MOF for H-2 adsorption. Our results showed that both the inorganic connector and the organic linker play an important role in the H-2 adsorption. The binding energy calculated for the inorganic cluster is 2.96-4.50 kJ mol(-1) and for the organic linker is 2.6-3.8 kJ mol(-1).