Abstract
A computational approach is used on MOF materials to predict the structures showing the best performances for I(2) 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 I(2) 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 I(2) on the surface is considered, MIL-101-2CH(3), MIL-101-2CF(3), and UiO-66-2CH(3) appear more promising. Furthermore, the impact of temperature is also investigated.