Atomically detailed models of gas mixture diffusion through CuBTC membranes

被引：82

作者：

Keskin, Seda ^{[1
]}

Liu, Jinchen ^{[2
,3
]}

Johnson, J. Karl ^{[2
,3
]}

Sholl, David S. ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA

[2] Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA

[3] Natl Energy Technol Lab, Pittsburgh, PA 15236 USA

来源：

MICROPOROUS AND MESOPOROUS MATERIALS | 2009年 / 125卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

CuBTC; Molecular simulation; Membrane; Adsorption; Diffusion; METAL-ORGANIC FRAMEWORKS; MOLECULAR SIMULATION; CU-BTC; BINARY-MIXTURES; CARBON-DIOXIDE; ADSORPTION; SEPARATION; TRANSPORT; ALKANES; RESISTANCES;

D O I：

10.1016/j.micromeso.2009.01.016

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Metal-organic frameworks are intriguing crystalline nanoporous materials that have potential applications in adsorption-based and membrane-based gas separations. We describe atomically detailed simulations of gas adsorption and diffusion in CuBTC that have been used to predict the performance of CuBTC membranes for separation of H-2/CH4, CO2/CH4 and CO2/H-2 mixtures. CuBTC membranes are predicted to have higher selectivities for all three mixtures than MOF-5 membranes, the only other metal-organic framework material for which detailed predictions of membrane selectivities have been made. Our results give insight into the physical properties that will be desirable in tuning the pore structure of MOFs for specific membrane-based separations. (C) 2009 Elsevier Inc. All rights reserved.

引用

页码：101 / 106

页数：6

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