Geometric Predictors of CO₂/N₂ Selectivity in Metal-Organic Frameworks

In this paper, we investigate whether a distinct subgroup of metal-organic frameworks (MOFs) exists within the CRAFTED database that exhibits high CO₂ adsorption and low N₂ adsorption—properties desirable for carbon capture. We define these materials as “Contenders” and explore whether their geometric characteristics differ meaningfully from the general population of MOFs. Using density plots and correlation analysis, we identify specific geometric trends, particularly in accessible surface area (ASA) and density. A Hotelling’s T² test confirms that the Contenders are statistically distinguishable as a subgroup. These results suggest that geometric features alone may serve as predictors of selective CO₂ adsorption.