Computational study quantum-mechanical interaction of molecular hydrogen [H2] with the ZnO4 (1.4-benzenedicarboxylate)3 [MOF-5]

The potential of ZnO4(1,4-bencenodicarboxilato)3 [MOF-5] as media for adsorptive hy­drogen storage is studied by means of quantum-mechanical calculations of the binding energy of H2 molecules adsorbed on different sites of the MOF-5 crystalline structure. In a first stage of the study, the binding energy is computed in periodic models with the B3LYP functional as level of theory, together with a localized Gaussian type basis set for the wave- function expansion. Subsequently, the computed binding energies are refined by including the contribution of the dispersive forces, which are estimated at the MP2 level in molecular models cut off from the periodic structure as established within the P-ONIOM approach.