Panter Sabrina, Zarabadi-Poor Pezhman
CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5, CZ-62500 Brno, Czechia.
Fakultät für Chemie und Pharmazie, Albert-Ludwigs-Universität, 79104 Freiburg, Germany.
ACS Omega. 2018 Dec 27;3(12):18535-18541. doi: 10.1021/acsomega.8b03014. eCollection 2018 Dec 31.
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.
金属有机框架材料（MOFs）因其独特的性质，在气体吸附和分离领域占据了当之无愧的地位。从含有这种珍贵且重要稀有气体的不同气体混合物中分离氙，也得益于MOFs令人兴奋的特性。在本研究中，我们选择了一系列同构MOFs作为研究模型，以便在从空气中分离氙的背景下应用先进的分子模拟技术。我们通过模拟三元气体吸附等温线并随后计算分离性能描述符，研究了我们的模型集的分离性能，发现与其他研究的MOFs相比，IRMOF-7具有更好的回收能力。我们通过可视化MOFs内氙的能量景观，获得了关于我们观察结果背后可能原因的有价值信息。我们还研究了基于温度的分离性能提升策略。此外，我们注意到，尽管在所研究的MOFs中有很有前景的候选材料可用于从空气中回收氙，但它们并不适合从呼出麻醉气体混合物中回收氙。
