Dynamical and electronic properties of anion-pillared metal-organic frameworks for natural gas separation.

The increasing demand for natural gas as a clean energy source has emphasized the need for efficient gas separation technologies. Metal-organic frameworks (MOFs) have emerged as a promising class of materials for gas separation, with anion-pillared MOFs (APMOFs) gaining attention for their fine-tuned pore design and shape/size selectivity. In this study, we investigate the dynamical and electronic properties of three APMOFs, SIFSIX-3-Cu, SIFSIX-2-Cu-i, and SIFSIX-2-Cu, for the separation of methane from ethane, ethene, propane, propene, and N using computational simulations.