Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies.

The selective adsorption of CO in mixture with other greenhouse gases by porous materials is challenging and it has several consequences from the environmental and economic point of view. We carried out DFT calculations with periodic boundary conditions and plane waves basis set to better understand the adsorption of CO, CO, CH, N, O, and H within the pore of the metal-organic frameworks (MOFs) SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu. These porous materials have a copper ion coordinated to an organic linker and the inorganic SiF pillar, and they show a remarkable CO uptake.