Abstract: 10 metal-organic framework molecules (MOFs) were designed based on the idea that the corners of those MOFs are consistent with that of MOF-5 (the complex with 1,4-benzenedicarboxylate as linker and Zn4O cluster as corner) but their linkers were changed into derivatives of 1,4-benzenedicarboxylate (BDC). Then, methane adsorption of new MOFs was calculated by grand canonicalMonte Carlo (GCMC) method at 298Kand 1-10 MPa, and the adsorption amounts were correlated with different substituent groups. The results show that the isosteric heat of adsorption is the most important factor at 298 K and 3.5 MPa, and the adsorption amount is highest when the linker of MOFs is —NO2. At last, a designed MOF, which has 4 nitro groups on the BDC, was constructed and the corresponding methane adsorption amount was also calculated at the same conditions. The calculated amount of excess adsorption reaches 209 cm3·cm-3 and the calculated total adsorption attains 228 cm3·cm-3, which is 26% higher than the amount of DOE’s requirement for methane storage materials.

Key words: Methane, Metal-organic framework, Adsorption, GCMC