Premium
Large‐scale computational screening of metal‐organic frameworks for CH 4 /H 2 separation
Author(s) -
Wu Dong,
Wang Cuicui,
Liu Bei,
Liu Dahuan,
Yang Qingyuan,
Zhong Chongli
Publication year - 2012
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.12744
Subject(s) - selectivity , nanoporous , metal organic framework , limiting , adsorption , pressure swing adsorption , gas separation , materials science , chemistry , chemical engineering , nanotechnology , organic chemistry , membrane , catalysis , mechanical engineering , engineering , biochemistry
Molecular simulations were performed to study a diverse collection of 105 metal‐organic frameworks (MOFs) for their ability to remove CH 4 from CH 4 /H 2 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 CH 4 /H 2 mixture separation in MOFs, a new concept named “adsorbility” was defined, which shows strong correlation with limiting selectivity, with a correlation coefficient ( r 2 ) of 0.86. This work shows that although MOFs are promising materials for CH 4 /H 2 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