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

The binding energies of H2 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 H2 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 H2 adsorption. Our results showed that both the inorganic connector and the organic linker play an important role in the H2 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.