High-throughput screening of metal – Organic frameworks for CO2 and CH4 separation in the presence of water

• CO 2 /CH 4 selective adsorption in Metal Organic Frameworks (MOFs) was analyzed. Computational screening of 3000 MOFs structures from CoREMOF database. Selection 13 with highest selectivity (>80 dry and humid conditions) Structures performing best or environment identified. Competition between water observed discussed. Competitive is an important issue the adsorption-based industrial processes bio- flue gases separation. The dehumidification prior to separation would increase process complexity lower its economic interest. In this work, large-scale computational applied identify Metal-Organic which exhibit high total loading higher than 0.5 mol/kg (in presence water). High-throughput Grand Canonical Monte Carlo (GCMC) nearly existing MOF materials carried out. Initial selection assumed fixed values pore limiting diameter (PLD) Henry's constant for allowed one preselect 764 structures. After GCMC simulations 50/50 mixture, at ambient conditions (p = 1 bar, T 298 K), variable gas humidity (0%, 5%, 30% 40%) final revealed most promising We focused on analysis correlations properties selected selectivity. show that a complex function porous characteristics finding sorbent, well wet requires careful available MOFs.