Abstract
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 CO 2 and CO 2/CH 4 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 CO 2 was studied. The results showed that among the three methods, the dipole doping is the best way to improve CO 2 adsorption performance. Further, the ligands of COF-102 were replaced by extended aromatic moieties, such as diphenyl and pyrene. The adsorption capacity of CO 2 and CH 4, and the selectivity of CO 2/CH 4 on the ligand-replaced COF-102 were studied. The capacity of CO 2 and CH 4 on the ligand-replaced COF-102 had obvious changes; hence the selectivity of CO 2/CH 4 can be adjusted accordingly.
Published Version
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