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

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

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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

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

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/Abstract

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

朱玉俊, 周建海, 胡军, 刘洪来, 胡英. Computer Simulation of Adsorption and Separation of CO₂/CH₄ in Modified COF-102[J]. Chinese Journal of Chemical Engineering, 2011, 19(5): 709-716.

ZHU Yuju, ZHOU Jianhai, HU Jun, LIU Honglai, HU Ying. Computer Simulation of Adsorption and Separation of CO₂/CH₄ in Modified COF-102[J]. Chin.J.Chem.Eng., 2011, 19(5): 709-716.

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

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

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