Classical density functional theory reveals structural information of H2 and CH4 fluids adsorbed in MOF-5

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