Computational Screening of Metal-Organic Frameworks: Application for Flue Gas Separation

Metal-organic frameworks (MOFs) have been extensively studied over the last decade especially for gas adsorption and separation applications.  Due to the intense research effort, there are more than 5000 MOFs known today and material selection has become a daunting task.  We have applied multi-level computational screening process to identify promising candidate MOFs to be used in a mixed-matrix-membrane.  Of all the structures extracted from the database, we examined over 300 structures with detailed molecular simulations. We found some MOFs with exceptionally high diffusion selectivities (>100).  Adsorption isotherms were also computed to obtain the sorption selectivity of CO₂ and N₂.  Finally the ideal selectivities were calculated, and materials were ranked based on their performance.