Computational Screening of Metal-Organic Frameworks for Xenon/Krypton Separation

被引：154
|
作者：
Ryan, Patrick [1 ]
Farha, Omar K. [2 ]
Broadbelt, Linda J. [1 ]
Snurr, Randall Q. [1 ]
机构：
[1] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA
[2] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA
来源：
AICHE JOURNAL | 2011年 / 57卷 / 07期
关键词：
adsorption/gas; simulation; molecular; thermodynamics/statistical; MONTE-CARLO SIMULATIONS; MOLECULAR SIMULATION; HYDROGEN STORAGE; ADSORPTION SELECTIVITY; POROUS MATERIALS; METHANE STORAGE; FORCE-FIELD; PORE-SIZE; SITES; CO2;
D O I：
10.1002/aic.12397
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
A variety of metal-organic frameworks (MOFs) with varying linkers, topologies, pore sizes, and metal atoms were screened for xenon/krypton separation using grand canonical Monte Carlo (GCMC) simulations. The results indicate that small pores with strong adsorption sites are desired to preferentially adsorb xenon over krypton in multicomponent adsorption. However, if the pore size is too small, it can significantly limit overall gas uptake, which is undesirable. Based on our simulations, MOF-505 was identified as a promising material due to its increased xenon selectivity over a wider pressure range compared with other MOFs investigated. (C) 2010 American Institute of Chemical Engineers AIChE J, 57: 1759-1766, 2011
引用
收藏
页码：1759 / 1766
页数：8
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