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

被引：148
|
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
相关论文
共 50 条
  • [1] Metal-organic frameworks for xenon and krypton separation
    Yang, Yuting
    Tu, Changzheng
    Guo, Licheng
    Wang, Li
    Cheng, Feixing
    Luo, Feng
    [J]. CELL REPORTS PHYSICAL SCIENCE, 2023, 4 (12):
  • [2] Potential of Metal-Organic Frameworks for Separation of Xenon and Krypton
    Banerjee, Debasis
    Cairns, Amy J.
    Liu, Jian
    Motkuri, Radha K.
    Nune, Satish K.
    Fernandez, Carlos A.
    Krishna, Rajamani
    Strachan, Denis M.
    Thallapally, Praveen K.
    [J]. ACCOUNTS OF CHEMICAL RESEARCH, 2015, 48 (02) : 211 - 219
  • [3] Computational Predictions for Effective Separation of Xenon/Krypton Gas Mixtures in the MFM Family of Metal-Organic Frameworks
    Cooley, Isabel
    Efford, Louise
    Besley, Elena
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 126 (28): : 11475 - 11486
  • [4] Computational Screening of Porous Organic Molecules for Xenon/Krypton Separation
    Miklitz, Marcin
    Jiang, Shan
    Clowes, Rob
    Briggs, Michael E.
    Cooper, Andrew I.
    Jelfs, Kim E.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121 (28): : 15211 - 15222
  • [5] A Novel Fluorinated Metal-organic Framework for Xenon/Krypton Separation
    吴小玲
    李子建
    唐方东
    钱楠
    楚鑫新
    刘卫
    [J]. Chinese Journal of Structural Chemistry, 2021, 40 (01) : 85 - 90
  • [6] A Novel Fluorinated Metal-organic Framework for Xenon/Krypton Separation
    Wu Xiao-Ling
    Li Zi-Jian
    Tang Fang-Dong
    Qian Nan
    Chu Xin-Xin
    Liu Wei
    [J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2021, 40 (01) : 85 - 90
  • [7] Computational screening of metal-organic frameworks for CO2 separation
    Jiang, Jianwen
    [J]. CURRENT OPINION IN GREEN AND SUSTAINABLE CHEMISTRY, 2019, 16 : 57 - 64
  • [8] Selective capture and separation of xenon and krypton using metal organic frameworks: a review
    Yilun Zhou
    Jingyi Wang
    Yujie Zhao
    He Gu
    Zhongshan Chen
    Hui Yang
    Xiangke Wang
    [J]. Frontiers of Chemical Science and Engineering, 2023, 17 : 1895 - 1912
  • [9] Selective capture and separation of xenon and krypton using metal organic frameworks: a review
    Zhou, Yilun
    Wang, Jingyi
    Zhao, Yujie
    Gu, He
    Chen, Zhongshan
    Yang, Hui
    Wang, Xiangke
    [J]. FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING, 2023, 17 (12) : 1895 - 1912
  • [10] Metal-Organic Frameworks for Xylene Separation: From Computational Screening to Machine Learning
    Quo, Zhiwei
    Yan, Yaling
    Tang, Yaxing
    Liang, Hong
    Jiang, Jianwen
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (14): : 7839 - 7848
12345