The aim is to characterize how a Fe-based metal-organic framework (MOF) behaves when inserting gases, like carbon dioxide, through their channels and which is 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 Mínguez-Espallargas and coworkers (J. Am. Chem. Soc. 2013, 135, 15986-15989). Those MOFs were found to selectively allocate/adsorb CO2, having as 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.

Covalent and ionic capacity of MOFs to sorb gases

256th National Meeting (2018)

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