SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2011, Vol. 19 ›› Issue (5): 709-716.

• •    下一篇

Computer Simulation of Adsorption and Separation of CO2/CH4 in Modified COF-102

朱玉俊, 周建海, 胡军, 刘洪来, 胡英   

  1. The State Key Laboratory of Chemical Engineering and Department of Chemistry, East China University of Sci-ence and Technology, Shanghai 200237, China
  • 收稿日期:2011-06-10 修回日期:2011-07-22 出版日期:2011-10-28 发布日期:2011-10-28
  • 通讯作者: LIU Honglai,E-mail:hlliu@ecust.edu.cn
  • 基金资助:
    Supported by the National Natural Science Foundation of China (20736002);the National High Technology Research andDevelopment Program of China (2008AA062302);Program for Changjiang Scholars and Innovative Research Team inUniversity of China (IRT0721)

Computer Simulation of Adsorption and Separation of CO2/CH4 in Modified COF-102

ZHU Yuju, ZHOU Jianhai, HU Jun, LIU Honglai, HU Ying   

  1. The State Key Laboratory of Chemical Engineering and Department of Chemistry, East China University of Sci-ence and Technology, Shanghai 200237, China
  • Received:2011-06-10 Revised:2011-07-22 Online:2011-10-28 Published:2011-10-28
  • Supported by:
    Supported by the National Natural Science Foundation of China (20736002);the National High Technology Research andDevelopment Program of China (2008AA062302);Program for Changjiang Scholars and Innovative Research Team inUniversity of China (IRT0721)

摘要: Covalent organic framework (COF) is a porous material with low density and large BET (Brun-auer-Emmett-Teller) surface area. They have great potential in gas adsorption and separation. In this work, the ad-sorption 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 ad-sorption performance. Further, the ligands of COF-102 were replaced by extended aromatic moieties, such as di-phenyl 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.

关键词: gas adsorption, computer simulation, COF-102, Li doping, ligand replacing

Abstract: Covalent organic framework (COF) is a porous material with low density and large BET (Brun-auer-Emmett-Teller) surface area. They have great potential in gas adsorption and separation. In this work, the ad-sorption 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 ad-sorption performance. Further, the ligands of COF-102 were replaced by extended aromatic moieties, such as di-phenyl 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.

Key words: gas adsorption, computer simulation, COF-102, Li doping, ligand replacing