https://scholars.lib.ntu.edu.tw/handle/123456789/598138
標題: | Transport-Relevant Pore Limiting Diameter for Molecular Separations in Metal-Organic Framework Membranes | 作者: | Hung T.-H Lyu Q Lin L.-C DUN-YEN KANG LI-CHIANG LIN |
關鍵字: | Binary mixtures;Gas permeable membranes;Metal-Organic Frameworks;Organic polymers;Separation;Van der Waals forces;'current;Aperture sizes;Cambridge crystallographic data centers;Gas separations;Gases mixture;Limiting diameters;Metalorganic frameworks (MOFs);Molecular separation;Size exclusion;Van der Waals radius;Organometallics | 公開日期: | 2021 | 卷: | 125 | 期: | 37 | 起(迄)頁: | 20416-20425 | 來源出版物: | Journal of Physical Chemistry C | 摘要: | Metal-organic frameworks (MOFs) are an emerging class of materials for membrane gas separations. The pore limiting diameter (PLD) of a MOF, i.e., the aperture size of the material, is often used as a key structural property to evaluate its size exclusion capability for a gas mixture. The current computation of a PLD is based on the van der Waals radii outlined by the Cambridge Crystallographic Data Centre (CCDC), and this set of van der Waals radii may fail to capture the strong repulsion exerting on a guest molecule when passing through the bottleneck of a channel. In this work, we propose a new set of van der Waals radii for the framework atoms, whose values are smaller than the existing ones to describe the repulsive adsorbent-adsorbate interaction. The PLD of a MOF computed using this more transport-relevant radius set is referred to as PLDt-r, and that computed based on the widely used set outlined by CCDC is referred to as PLDCCDC. We evaluate the relevance between PLDt-r/PLDCCDC and the transport properties of MOF compounds including their diffusivity as well as diffusive and permeative selectivities for various binary mixtures. From our investigation on approximately 400 MOF structures, the results show that PLDt-r can more effectively identify highly selective MOFs for membrane gas separations. In this work, we also demonstrate the applicability of PLDt-r when the framework flexibility is considered. ? 2021 American Chemical Society. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85116042974&doi=10.1021%2facs.jpcc.1c05959&partnerID=40&md5=d692a3f554cb1bc1eb13676969343fb2 https://scholars.lib.ntu.edu.tw/handle/123456789/598138 |
ISSN: | 19327447 | DOI: | 10.1021/acs.jpcc.1c05959 |
顯示於: | 化學工程學系 |
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