Quantitative structure–uptake relationship of metal-organic frameworks as hydrogen storage material

We have investigated the relationship between the molecular structures of metal-organic frameworks (MOFs) and their hydrogen uptake capabilities. Quantitative structure–property analysis was used to find out MOF structural factors important for hydrogen adsorption. To determine the quantitative interaction strength between hydrogen molecules and MOFs, the iso-value surface area of electrostatic potential was developed as a new descriptor. Quantitative analysis of structurally similar MOFs showed that the functionalization of aromatic organic linkers could induce noticeable polarization effect on the framework surface. We also found that the topology of MOFs plays an important role in determining the amount of ultimate hydrogen uptake. Through this quantitative structure–uptake relationship analysis, structural descriptors for the prediction of MOF hydrogen sorption capacity have been identified.