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This study employs classical Density Functional Theory (cDFT) to investigatethe adsorption isotherms and structural information of H2 and CH4 fluids insideMOF-5. The results indicate that the adsorption of both fluids is highlydependent on the fluid temperature and the shape of the MOF-5 structure.Specifically, the CH4 molecules exhibit stronger interactions with the MOF-5framework, resulting in a greater adsorbed quantity compared to H2.Additionally, the cDFT calculations reveal that the adsorption process isinfluenced by the fluid-fluid spatial correlations between the fluid moleculesand the external potential produced by the MOF-5 solid atoms. These findingsare supported by comparison with experimental data of adsorbed amount and thestructure factor of the adsorbed fluid inside the MOF-5. We demonstrate theimportance of choosing the appropriate grid size in calculating the adsorptionisotherm and the fluid structure factors within the MOF-5. Overall, this workprovides valuable insights into the adsorption mechanism of H2 and CH4 inMOF-5, emphasizing the importance of considering the structural properties ofthe adsorbed fluids in MOFs for predicting and designing their gas storagecapacity at different thermodynamic conditions.

Classical Density Functional Theory Reveals Structural Information of H2 and CH4 Fluids Adsorbed in MOF-5