Computer Simulation of Adsorption and Separation of CO<sub>2</sub>/CH<sub>4</sub> in Modified COF-102

朱玉俊; 周建海; 胡军; 刘洪来; 胡英

doi:10.1016/S1004-9541(11)60047-5

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

Updated：2026-01-06

- Computer Simulation of Adsorption and Separation of CO₂/CH₄ in Modified COF-102
- Chinese Journal of Chemical Engineering Vol. 19, Issue 5, Pages: 709-716(2011)
- Affiliations：
  
  The State Key Laboratory of Chemical Engineering and Department of Chemistry, East China University of Sci-ence and Technology,Shanghai,China,200237
- Author bio：
- Funds：
- DOI：10.1016/S1004-9541(11)60047-5
  CLC：
- Published：2011
- Accepted：
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DOI：

/CH DOI： 10.1016/S1004-9541(11)60047-5.

摘要

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 CO

and CO

/CH

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

-Li

dipolar interaction and O

-Li

chemical bonding. The influence of Li doping on the adsorption of CO

was studied. The results showed that among the three methods

the dipole doping is the best way to improve CO

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 CO

and CH

and the selectivity of CO

/CH

on the ligand-replaced COF-102 were studied. The capacity of CO

and CH

on the ligand-replaced COF-102 had obvious changes; hence the selectivity of CO

/CH

can be adjusted accordingly.

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

DOI：10.1016/S1004-9541(11)60047-5

摘要

Abstract

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Keywords

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