Abstract
Separation of methane and ethane using porous materials is a challenge. Size exclusion will reduce the working capacity and increase the difficulty of material fabrication. Covalent organic frameworks (COFs) are hopeful due to the adsorption selectivity of C 2 H 6 /CH 4 and other advantages. In this paper, we used the grand canonical Monte Carlo (GCMC) simulations to study the adsorption behavior of 1171 theoretical two-dimensional (2D) imine COFs, focusing on the effects of monomer structure and composition on the and C 2 H 6 /CH 4 separation performance. 11 structures with excellent performance were screened according to C 2 H 6 working capacity and the C 2 H 6 /CH 4 selectivity. COFs with trigonal nodes were found to have better performance than that with tetragonal nodes. It is supposed that the shape, size, and spatial ductility of the nodes have important effects on structural parameters such as largest free sphere diameter ( LCD ), surface area, and void fraction. In addition, the nitrogen content of these COFs also has a significant effect on the separation performance of CH 4 and C 2 H 6 , which is mainly related to the way of nitrogen introduction. We hope that the results of this study can provide guidance for the monomer selection and structural design of the separation materials for CH 4 and C 2 H 6 . • Separate CH 4 and C 2 H 6 based on the adsorption selectivity of 2D imine COFs. • Relationship between monomer structure, COF topology and performance was clarified. • Increase of nitrogen content has a double-sided effect on the adsorption performance.
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