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

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.