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 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.

Automated summary

A computational approach was utilized to predict the structures of MOF materials with optimized I-2 adsorption performances, showing that MOF solids with longer organic moieties and larger pores could surpass previously tested materials. MIL-100-BTB exhibited the best retention performance, while MIL-101-2CH(3), MIL-101-2CF(3), and UiO-66-2CH(3) were more promising for retaining traces of gaseous I-2 on the surface. The impact of temperature on adsorption was also investigated in the study.