In silico screening of metal organic framework for iodine capture and storage

In this work, we have screened a diverse set of 12 metal-organic frameworks (MOFs) for iodine capture using a molecular modeling. The simulation results provide insights into the influence of pore volume and surface area that influence the storage capacity. We have shown that MOFs with high pore volume and surface are preferred for iodine storage at ambient conditions of pressure and temperature, while at low pressure MOFs with smaller pore volume are more qualified for iodine capture. Moreover, some materials show very high adsorption capacity at normal conditions (13 g g−1), which is higher than any material capacity reported to date.