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CO2 capture is mainly attributed to strong interactions between CO2 molecules and metal sites in the framework.25,26 A large number of MOFs studies have examined single-component CO2 adsorption,7,15 but limited amount of binary mixtures and multi-component calculations with MOFs have been published27,28,29 providing limited data to be used for process design and integration at industrial conditions. In addition, only few studies have been devoted to the effect of moisture and/or impurities.30,31,32,33,34,35,36,37,38 Those contaminants may significantly influence the performance of the adsorbent material.39,40 For instance, Yazaydin et al. 30 reported CO2 uptake and selectivity over N2 and CH4 in CuBTC, which significantly increased by the presence of water molecules coordinated to open-metal sites in the framework. Also, Liu et al. 28 studied adsorption equilibrium of CO2/H2O vapor and rates of CO2 adsorption in CuBTC and Ni/DOBDC. Further efforts at understanding the effect of water on CO2/N2 separations in MOFs have more recently focused in Mg-MOF- 7425,41 with encouraging results related to its implementation in industrial processes. In addition, not only high CO2 capacity, but also the resistance to flue gas components such as SO2 and NOx is quite important for a good sorbent for industrial applications.31,32,37,42,43,44,45 However, to our knowledge, a systematic study on the effect of co-existing impurities in the mixture behavior and the quantitative evaluation of these changes in the energetic performance of the process under operational conditions has not been performed yet, which is the purpose of this work. In general, and thanks to the high speed of today’s computers, Grand Canonical Monte Carlo (GCMC) simulations can be used as a screening method for adsorption properties, providing valuable data such as uptakes, heats of adsorption and mixture behavior.19,46,47 Hence, the goal of this study is to understand and quantify the influence of impurities on the energy requirements for capture and separation of CO2 in post- 6PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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