Separations

Large-scale computational screening of metal-organic frameworks for CH4/H2 separation

  1. Dong Wu1,
  2. Cuicui Wang1,
  3. Bei Liu2,*,
  4. Dahuan Liu3,*,
  5. Qingyuan Yang3,
  6. Chongli Zhong3,*

Article first published online: 24 AUG 2011

DOI: 10.1002/aic.12744

Issue

AIChE Journal

AIChE Journal

Volume 58, Issue 7, pages 2078–2084, July 2012

Additional Information

How to Cite

Wu, D., Wang, C., Liu, B., Liu, D., Yang, Q. and Zhong, C. (2012), Large-scale computational screening of metal-organic frameworks for CH4/H2 separation. AIChE J., 58: 2078–2084. doi: 10.1002/aic.12744

Author Information

  1. 1

    State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China

  2. 2

    State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China

  3. 3

    State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China

*State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Beijing 102249, China

Publication History

  1. Issue published online: 7 JUN 2012
  2. Article first published online: 24 AUG 2011
  3. Accepted manuscript online: 29 JUL 2011 08:22AM EST
  4. Manuscript Revised: 13 JUN 2011
  5. Manuscript Received: 14 APR 2011

Funded by

  • Natural Science Foundation of China. Grant Numbers: 20725622, 20821004, 20906002, 21006126
  • Research Funds of China University of Petroleum, Beijing. Grant Number: BJBJRC-2010-01

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Keywords:

  • metal-organic framework;
  • molecular simulation;
  • separation;
  • selectivity;
  • working capacity

Abstract

Molecular simulations were performed to study a diverse collection of 105 metal-organic frameworks (MOFs) for their ability to remove CH4 from CH4/H2 mixture. To investigate the practical industrial application in a pressure swing adsorption (PSA) process, working capacity was also considered in addition to selectivity. The results show that MOFs are promising candidate for this separation, which give higher adsorption selectivity with similar working capacity and higher working capacity with similar selectivity than the traditional nanoporous materials such as carbonaceous materials and zeolites. To quantitatively describe the structure–property relationship for CH4/H2 mixture separation in MOFs, a new concept named “adsorbility” was defined, which shows strong correlation with limiting selectivity, with a correlation coefficient (r2) of 0.86. This work shows that although MOFs are promising materials for CH4/H2 mixture separation, more investigations that consider both selectivity and working capacity are necessary to screen MOFs in practical PSA application. © 2011 American Institute of Chemical Engineers AIChE J, 2012

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