Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules

In this work, the
aim is to characterize how an Fe-based metal–organic
framework (MOF) behaves when gases, like carbon dioxide, are inserted
through their channels and to characterize the nature and strength
of those interactions. Despite the computational nature of the project,
it is based on the experimental results obtained in 2016 by Mı́nguez-Espallargas
and co-workers (J. Am. Chem. Soc. 2013, 135, 15986−15989). Those MOFs were found to selectively allocate/adsorb
CO2, having as a drawback that apparently each cavity allocates
only one CO2 molecule. Despite truncating the MOF to its
unitary cell, the whole cavity of the MOF can be described in detail
by precise ab initio calculations. Another computational goal is to
unravel why experimentally CO2 was preferred with respect
to N2, and for the sake of consistency, a list of common
gases will be further studied, such as H2, O2, H2O, CH4, C2H6, N2O, or NO.