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above 5-10 bar, zeolite 13X shows lower uptake capacities than MOFs due to smaller pore volumes. The two MOFs frameworks have clearly different adsorption behavior: for instance, CO2 adsorption capacity for CuBTC shows poor performance at lower pressures but higher uptakes as the pressure increases (e.g., note that the uptake around 5-10 is very similar than in zeolite 13X and Mg-MOF-74). In contrast, Mg-MOF-74 exhibits exceptional CO2 storage capacity at low pressures and high pressures. It is known that N2 and O2 molecules present weak interactions with zeolites and these two MOFs,31 awarding good selectivity towards CO2. Contrarily to the previously discussed compounds, simulations for water adsorption show that zeolite 13X is a more hydrophilic adsorbent than CuBTC and Mg-MOF-74. However, H2O adsorption reaches saturation in all three materials in the low pressure region, indicating a strong guest-host interaction for all of them. Moreover, it is also interesting to note that SO2 uptakes are also higher in MOFs than in the zeolite, and all materials have similar volumetric capacities for SO2 and CO2 molecules at the highest pressure calculated in this work. A different effect is observed for NO2, where weaker interactions with the materials as compared to carbon dioxide were observed. Isosteric heats are related to the slope of the increasing part of the adsorption isotherms: a sharp increase at low pressures means high values, while a small value implies lower adsorption capacity for a given pressure, but better regeneration cost.101 The calculated isosteric heats of the pure components obtained by GCMC are comparable to those reported in literature: the simulated heats of adsorption in zeolite 13X were 39 kJ/mol for CO2, 20 kJ/mol for N2 and 82 kJ/mol for H2O. The experimental heats of adsorption are in the range between 40 and 45 kJ/mol for CO2,7,9,18,24,102 and between 70 20PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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