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In Silico Screening of MOFs with open copper sites for C 2 H 2 /CO 2 separation
Author(s) -
Zhang Ce,
Wang Lei,
Maurin Guillaume,
Yang Qingyuan
Publication year - 2018
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.16376
Subject(s) - adsorption , copper , acetylene , ab initio , selectivity , gas separation , materials science , chemistry , metallurgy , catalysis , organic chemistry , biochemistry , membrane
Selective separation of acetylene (C 2 H 2 ) from carbon dioxide (CO 2 ) remains one of the most challenging industrial processes because of their very similar molecular sizes and physical properties. Considering the low compression limit of C 2 H 2 , it is highly desirable to seek porous materials with specific adsorption sites for efficiently discriminating the two gases under ambient conditions. With accurate force fields derived at the ab‐initio level, a large‐scale computational screening was performed in this work to explore the performances of a library of MOFs with open Cu sites for C 2 H 2 /CO 2 separation. Out of about 800 existing materials retrieved in our database, 3 MOFs were identified that outperform the current adsorbents in terms of C 2 H 2 /CO 2 selectivity and C 2 H 2 uptake. This prediction paves the ways towards the revisit of such MOFs for this targeted application. © 2018 American Institute of Chemical Engineers AIChE J , 64: 4089–4096, 2018