文献类型：期刊文献

英文题名：Computer Simulation of Adsorption and Separation of CO₂/CH₄ in Modified COF-102

作者：Zhu Yujun;Zhou Jianhai;Hu Jun;Liu Honglai[1];Hu Ying

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China; E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

年份：2011

卷号：19

期号：5

起止页码：709

外文期刊名：CHINESE JOURNAL OF CHEMICAL ENGINEERING

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000296990000002)】；

基金：Supported by the National Natural Science Foundation of China (20736002), the National High Technology Research and Development Program of China (2008AA062302) and Program for Changjiang Scholars and Innovative Research Team in University of China (IRT0721).

语种：英文

外文关键词：gas adsorption; computer simulation; COF-102; Li doping; ligand replacing

摘要：Covalent organic framework (COF) is a porous material with low density and large BET (Brunauer-Emmett-Teller) surface area. They have great potential in gas adsorption and separation. In this work, the adsorption of pure CO2 and CO2/CH4 mixture on modified COF-102 was simulated by using GCMC (grand canonical Monte Carlo). Metal Li was incorporated into COF-102 through three doping methods, including charge exchange, O--Li+ dipolar interaction and O--Li+ chemical bonding. The influence of Li doping on the adsorption of CO2 was studied. The results showed that among the three methods, the dipole doping is the best way to improve CO2 adsorption performance. Further, the ligands of COF-102 were replaced by extended aromatic moieties, such as diphenyl and pyrene. The adsorption capacity of CO2 and CH4, and the selectivity of CO2/CH4 on the ligand-replaced COF-102 were studied. The capacity of CO2 and CH4 on the ligand-replaced COF-102 had obvious changes; hence the selectivity of CO2/CH4 can be adjusted accordingly.