| 초록 |
Separation of CO2, CH4 and H2 gases is important for the production of H2 gas from biogas. Carbon materials with nitrogen-containing functional groups such as amine group are excellent candidate to selectively adsorb CO2, but the adsorption performance depending on the position of amine groups has not been studied in detail. In this study, we used the Gaussian 09 program based on the B3LYP / 6-31G(d) function to compare the adsorption performance of CO2, CH4, and H2 depending on the position of amine groups introduced on zigzag and armchair edges of carbon materials. For all models, the adsorption of CH4 and H2 hardly proceeded. When two amine groups were adjacent to each other, the CO2 adsorption performance according to the position of the amine group was in the order of zigzag armchair edge ＞ armchair edge ＞ zigzag edge. However, when the amine groups were far from each other, the CO2 adsorption performance was zigzag edge ＞ armchair edge. |
