Binding energies of hydrogen molecules to isoreticular metal-organic framework materials

Recently, several novel isoreticular metal-organic framework (IRMOF) structures have been fabricated and tested for hydrogen storage applications. To improve our understanding of these materials, and to promote quantitative calculations and simulations, the binding energies of hydrogen molecules to the MOF have been studied. High-quality second-order Moller–Plesset (MP2) calculations using the resolution of the identity approximation and the quadruple zeta QZVPP basis set were used. These calculations use terminated molecular fragments from the MOF materials. For H2 on the zinc oxide corners, the MP2 binding energy using Zn4O(HCO2)6 molecule is 6.28kJ∕mol. For H2 on the linkers, the binding energy is calculated using lithium-terminated molecular fragments. The MP2 results with coupled-cluster singles and doubles and noniterative triples method corrections and charge-transfer corrections are 4.16kJ∕mol for IRMOF-1, 4.72kJ∕mol for IRMOF-3, 4.86kJ∕mol for IRMOF-6, 4.54kJ∕mol for IRMOF-8, 5.50 and 4.90kJ∕mol ...