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and 80 kJ/mol (i.e. 1500-1800 BTU/lb) for water.103 The calculated values for CO2, N2 and H2O in Mg-MOF-74 were 46, 21 and 78 kJ/mol respectively, in good agreement with results available in the literature26,31,34 (45, 24 and 80 kJ/mol, respectively). Hence, a high similarity between zeolite 13X and Mg-MOF-74 with higher energy values is observed. Regarding the other two trace impurities considered in this work, DFT-based calculated isosteric heats for SO234 in Mg-MOF-74 suggest that our GCMC results underestimate SO2 adsorption at low pressures (e.g., a value of 75 kJ/mol, compared to our obtained of 58 kJ/mol). The same underestimation is observed for NO2.34 However, to our knowledge, there are no experimental data to make a direct comparison for these two impurity traces and the calculated values. Alternatively, CuBTC, shows an isosteric heat value for CO2 30% lower than the one reported in zeolite 13X (i.e., 25 kJ/mol) and higher capacities at higher pressures, becoming very attractive when regeneration costs are included in the study. A compilation of the calculated isosteric heats of adsorption for all species in all three structures can be seen in Figures S7 and S8 in the Supplementary Material, together with a brief explanation on the property behavior depending on the specific molecular interactions. Calculations of pure component behavior provide insights about how certain gas mixtures will behave, and hence, qualitative information can be extracted about the species that will imply more competitive effects when working with impurities. According to this, three different cases have been selected in this work: an impurity with much higher adsorption energy than CO2 (i.e., H2O), other with a slightly higher energy of adsorption than CO2 (i.e., SO2), and one that affects adsorption in a lesser extent (i.e., NO2). Although a prediction of the mixture behavior can be obtained by parametrization of the isotherms and the use of the Ideal Adsorbed Solution Theory (IAST),104 the applicability of the IAST 21PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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