| 초록 |
CO2 capture using promising porous materials such as zeolites and metal-organic frameworks could be one of the viable options to deploy carbon capture and sequestration (CCS) in large-scale fossil fuel power plants. However, it has been reported that widely used or best-performing porous materials showed significant decrease in CO2 adsorption capacity at realistic flue gas conditions containing 5~8% water vapor. To understand underlying mechanisms and to find the optimal zeolites under humid conditions, a computational screening of hundreds of pure-silica zeolites has been conducted. Grand canonical Monte Carlo (GCMC) simulations have been utilized to calculate CO2 adsorption isotherms in both dry and humid conditions. From the screening studies, we have identified several zeolite materials that show enhancement in CO2 uptake in presence of water. The mechanism for enhancement/deterioration of CO2 adsorption at humid conditions has been analyzed. |
