Abstract
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.
Highlights
The energy production in nuclear power plants during normal operating conditions induces greenhouse gas emissions, which are lower than those generated by fossil fuel technologies or, at the most, comparable to those accompanying electricity production based on renewable energy sources [1]
The strong binding affinity of gaseous iodine units for metal surface sites has motivated research interest in metal–organic frameworks (MOFs) that have proven to be highly efficient in various applications where sorption phenomena underlie retention mechanisms [7,8,9,10,11,12]
All structural models were energy-minimized within the P1 space group by keeping the cell parameters fixed, using the universal force field (UFF) and charges calculated from the qEq method, as implemented in Materials Studio software [64]
Summary
The energy production in nuclear power plants during normal operating conditions induces greenhouse gas emissions, which are lower than those generated by fossil fuel technologies or, at the most, comparable to those accompanying electricity production based on renewable energy sources [1]. The strong binding affinity of gaseous iodine units for metal surface sites has motivated research interest in metal–organic frameworks (MOFs) that have proven to be highly efficient in various applications where sorption phenomena underlie retention mechanisms [7,8,9,10,11,12]. These materials are composed of metal centers organized in chains or clusters and linked to one another through organic linkers.
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