On the nature of the interaction between H2 and metal-organic frameworks

The mechanism of adsorption of molecular hydrogen (H-2) on IRMOF-1 is studied at the MP2 level. The role of the two principal MOF components, the inorganic connector and the organic linker, for H-2 adsorption is evaluated. Correlation methods and large basis sets are necessary to describe correctly the weak interactions (London dispersion) and to account for the polarisability of H-2. We proof that the electrostatic interactions have a negligible contribution to the interaction energy and the adsorption mechanism is governed by London dispersion (3-5 kJ mol(-1)).