X-ray Diffraction and Molecular Simulations in the Study of Metal-Organic Frameworks for Membrane Gas Separation

被引:10
|
作者
Kang, Dun-Yen [1 ]
Lee, Jong Suk [2 ]
Lin, Li-Chiang [1 ,3 ]
机构
[1] Natl Taiwan Univ, Dept Chem Engn, Taipei 10617, Taiwan
[2] Sogang Univ, Dept Chem & Biomol Engn, Seoul 04107, South Korea
[3] Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, Columbus, OH 43210 USA
基金
新加坡国家研究基金会;
关键词
ZEOLITIC-IMIDAZOLATE FRAMEWORKS; CONVOLUTIONAL NEURAL-NETWORKS; MOF MEMBRANES; ASSISTED SYNTHESIS; METHANE STORAGE; ZIF-8; MEMBRANE; UPPER-BOUNDS; ADSORPTION; ACTIVATION; DIFFUSION;
D O I
10.1021/acs.langmuir.2c01317
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
For more than a decade, researchers have been developing metal-organic frameworks (MOFs) in the form of pure MOF membranes as well as MOF-containing mixed-matrix membranes. MOF membranes have been used for H-2/CO2 or C3H6/C3H8 separation, but relatively few MOF membranes enable the high-performance separation of CO2/N-2, CO2/CH4, or N-2/CH4. This article describes the use of in situ XRD analysis and molecular simulation to elucidate gas transport within MOFs and derivative membranes at the molecular level. In a review of recent studies by the authors and other research groups, this article examines the flexibility of MOFs initiated by activation, gas adsorption, and aging effects during gas permeation. This article also discusses the application of XRD analysis in conjunction with computational methods to investigate the CO2-MOF Coulombic interaction and its effects on CO2 separation. Note that this combined analysis approach is also useful in studying the effects of linker rotation on N-2/CH4 separation. This article also examines the use of computational tools in identifying new MOFs for gas separation and, more importantly, in elaborating the relationship between the structure of MOFs and their corresponding gas transport properties.
引用
收藏
页码:9441 / 9453
页数:13
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