Two-dimensional imine covalent organic frameworks for methane and ethane separation: A GCMC simulation study
Two-dimensional imine covalent organic frameworks for methane and ethane separation: A GCMC simulation study
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DOI：
10.1016/j.micromeso.2021.111386
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发表时间：
2021-10
影响因子：
5.2
通讯作者：
Hongbing Wang;Yanyan Liu;Yang Liu;Zhikun Wang;Chunling Li;Shuangqing Sun;Qiang Lyu;Songqing Hu-Song
中科院分区：
文献类型：
--
作者：
Hongbing Wang;Yanyan Liu;Yang Liu;Zhikun Wang;Chunling Li;Shuangqing Sun;Qiang Lyu;Songqing Hu-Song
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 C2H6/CH4and 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 C2H6/CH4separation performance. 11 structures with excellent performance were screened according to C2H6working capacity and the C2H6/CH4selectivity. 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 CH4and C2H6, 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 CH4and C2H6.
