In Silico Screening of MOFs with open copper sites for C 2 H 2 /CO 2 separation

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