Improving the hydrogen storage properties of metal-organic framework by functionalization

Based on the structure of MOF-808, different substituents were introduced to replace hydrogen atom on the phenyl ring of MOF-808. The GCMC method was used to study the effect of functional groups on the hydrogen storage properties ofMOF-808-X (X = -OH, -NO2, -CH3, -CN, -I). The H-2 uptakes and isosteric heat of adsorption were simulated at 77 K. The results indicate that all these substituents have favorable impact on the hydrogen storage capacity, and -CN is found to be the most promising substituent to improve H-2 uptake. These results may be helpful for the design of MOFs with higher hydrogen storage capacity.