Informace o publikaci

Computational Exploration of IRMOFs for Xenon Separation from Air



Rok publikování 2018
Druh Článek v odborném periodiku
Časopis / Zdroj ACS Omega
Fakulta / Pracoviště MU

Středoevropský technologický institut

Klíčová slova Adsorption; Enthalpy; Metal-organic frameworks; Molecular modeling
Popis Metal–organic frameworks (MOFs) found their well-deserved position in the field of gas adsorption and separation because of their unique properties. The separation of xenon from different gas mixtures containing this valuable and essential noble gas is also benefited from the exciting nature of MOFs. In this research, we chose a series of isoreticular MOFs as our study models to apply advanced molecular simulation techniques in the context of xenon separation from air. We investigated the separation performance of our model set through simulation of ternary gas adsorption isotherms and consequent calculation of separation performance descriptors, finding out that IRMOF-7 shows better recovering capabilities compared to the other studied MOFs. We benefited from visualization of xenon energy landscape within MOFs to obtain valuable information on possible reasoning behind our observations. We also examined temperature-based separation performance boosting strategy. Additionally, we noted that although promising candidates are present among the studied MOFs for xenon recovery from air, they are not suitable for xenon recovery from exhaled anesthetic gas mixture.
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