Impact of Structural Functionalization, Pore Size, and Presence of Extra-Framework Ions on the Capture of Gaseous I2 by MOF Materials.

A computational approach is used on MOF materials to predict the structures showing the best performances for I2 adsorption as a function of the functionalization, the pore size, the presence of the compensating ions, and the flexibility on which to base future improvements in selected materials in view of their targeted application. Such an approach can be generalized for the adsorption of other gases or vapors. Following the results from the simulations, it was evidenced that the maximum capacity of I2 adsorption by MOF solids with longer organic moieties and larger pores could exceed that of previously tested materials. In particular, the best retention performance was evidenced for MIL-100-BTB. However, if the capacity to retain traces of gaseous I2 on the surface is considered, MIL-101-2CH3, MIL-101-2CF3, and UiO-66-2CH3 appear more promising. Furthermore, the impact of temperature is also investigated.