Computational screening of covalent organic frameworks for CH4/H2, CO2/H2 and CO2/CH4 separations

A diverse set of 46 covalent organic frameworks (COFs) were collected to computationally predict their separation performance for three industrial gas mixtures, CH4/H-2, CO2/H-2 and CO2/CH4, using pressure swing adsorption (PSA) process. The results show that COFs outperform most commonly used zeolites and widely studied metal-organic frameworks (MOFs) in the separation of CH4/H-2, while have a comparable performance in separating CO2/H-2 and CO2/CH4. In addition, microscopic information that is instructive for developing more efficient COFs was obtained by analyzing the relationships between separation performance and framework structures. The results of this work provide useful information that can guide the future design of new COFs with improved performance, as well as demonstrate that COFs are very promising adsorbents in industrial gas separation applications and are worthy of further in-depth study toward practical applications. (c) 2015 Elsevier Inc. All rights reserved.