In silico screening of metal-organic frameworks for CO2 separation

By sophisticated molecular simulations, 4764 computation-ready, experimental metal-organic frameworks (CoRE-MOFs) have been screened for CO2 separation from flue gas (CO2/N2) and natural gas (CO2/CH4). Quantitative relationships are established, for the first time, between metal type and adsorbent evaluation criteria (adsorption selectivity and capacity, working capacity and regenerability). Among ~1000 lanthanide-based CoRE-MOFs, 50% contain lanthanides as open metal sites and have the highest performance. Best 30 CoRE-MOFs are identified for CO2/N2 and CO2/CH4 separation, and they mostly contain lanthanides. Furthermore, we predict the breakthrough curves in two identified CoRE-MOFs and demonstrate their superior separation performance. This modeling study highlights the central importance of adsorbent evaluation by holistic criteria, and suggests that lanthanides could be interesting metals in the design of new MOFs for CO2 separation.

 Jiang large

 

This work has been published in Journal of Materials Chemistry A on February 01, 2016 (10.1039/c5ta08984k)

Corresponding author(s): Jianwen Jiang ( This email address is being protected from spambots. You need JavaScript enabled to view it. )
Corresponding author(s) webpage: http://cheed.nus.edu.sg/stf/chejj/