Molecular Modelling of a per-fluorinated CeIV-based metal-organic framework for CO2 capture

CO2 is the main Greenhouse Gas (GHG) emitted through anthropogenic activities. Global warming and climate changes directly result from high CO2 emission levels in the atmosphere due to energy consumption. Membrane technology for gas separation is a growing field with a focus on developing advanced membranes to capture CO2. The efficiency of the separation processes can be achieved by exploiting the innovative combination of a polymeric matrix with crystalline porous filler to develop membranes able to overcome the Robeson upper bound limit, which is the empirical upper bound relationship between the permeability of the fast gas of a gas pair and their separation factor [1,2]. These next-generation membranes can be used to capture CO2 because they combine the transport properties of inorganic fillers, such as metal-organic frameworks (MOFs), with the permselectivity characteristics of the classic polymeric matrices. In this work, computational tools are used as a powerful insight into the field of MOFs, providing molecular-level information suitable for gas separation experiments. We will use molecular modeling to investigate the potentiality of a novel per-fluorinated Ce(IV)-based MOF with MIL-140A topology for CO2 capture [3]. MD simulations will be carried out to analyze CO2 adsorption mechanism, also in the presence of water, in order to confirm the available experiment data. A detailed characterization of the anisotropy, the connectivity and the tortuosity of three-dimensional porous structures will be indicated [4]. [1] L.M. Robeson, J. Memb. Sci. 320 (2008) 390 [2] L.M. Robeson, et al., J. Memb. Sci. 476 (2015) 421 [3] M. Cavallo, et al. J. Mater. Chem. A 11 (2023) 5568 [4] A. Caravella, et al. Chem. Eng. Sci. 268 (2023) 118386