Toward rational design of Zr-MOF for CO ₂ /CH ₄ mixture separation

This work aims to explain the role of the structural building units of selected Zr-based Metal-Organic Frameworks (MOFs) in the separation of binary CO2/CH4 mixture. The results of the GCMC simulations imply that there is a significant difference in the adsorption capacities with respect to different guest types for different MOF topolo- gies. In most cases, the preferable interactions are with the CO2 molecule, however, depending on the MOF topology, the preference toward CH4 increases. This study is focused on the analysis of the geometrical factors of the host framework on the separation properties, which is a step forward toward the rational design of the sor- bent material.