CAJ | 학술논문

采用分子模拟方法系统研究了杂质(水、 O2和SO2)对5种金属-有机骨架材料( ZIF-8, NOTT-300, UiO-66(Zr), UiO-66-NH2和UiO-66-2COOH)的烟道气分离性能的影响,并探讨了其微观机理。结果表明, O2和SO2对这些材料的CO2/N2分离选择性影响不大；水对ZIF-8和UiO-66(Zr)的分离选择性影响不大,而对NOTT-300和UiO-66-NH2的分离选择性具有提升作用；UiO-66-2COOH对CO2的选择性有所降低。在干燥的环境下, UiO-66-2COOH的选择性最高,而在湿润的环境下, UiO-66-NH2的选择性最高。为捕获CO2的新型材料设计提供理论指导。
채용분자모의방법계통연구료잡질(수、 O2화SO2)대5충금속-유궤골가재료( ZIF-8, NOTT-300, UiO-66(Zr), UiO-66-NH2화UiO-66-2COOH)적연도기분리성능적영향,병탐토료기미관궤리。결과표명, O2화SO2대저사재료적CO2/N2분리선택성영향불대；수대ZIF-8화UiO-66(Zr)적분리선택성영향불대,이대NOTT-300화UiO-66-NH2적분리선택성구유제승작용；UiO-66-2COOH대CO2적선택성유소강저。재간조적배경하, UiO-66-2COOH적선택성최고,이재습윤적배경하, UiO-66-NH2적선택성최고。위포획CO2적신형재료설계제공이론지도。
The resulting excessive release of CO2 into the atmosphere has triggered great change in the climate which calls for urgent cuts in the emission of such primary anthropogenic greenhouse gas. In this regard, one significant challenging separation problem nowadays is associated with the selective CO2 capture from the flue gas emitted by large stationary point sources such as power plants. In this work, a computational study was performed to systematically investigate the effects of impurities( H2 O, O2 and SO2 ) on the performance of five metal-organic frameworks(MOFs)[ZIF-8, NOTT-300, UiO-66(Zr), UiO-66-NH2 and UiO-66-2COOH] for the separation of flue gas under the industrial conditions, and the underlying microscopic mechanisms were also explored. The accuracy of the force fields adopted was verified by comparing the simulated adsorption isotherms with those experimental data. Then, molecular simulations were performed to investigate the separa-tion behavior of flue gas consisting of CO2 , N2 , O2 , SO2 and H2 O in these materials. The results show that O2 and SO2 have a negligible influence on the CO2/N2 selectivity of the MOFs. Water has a negligible effect on the separation performance of ZIF-8 and UiO-66 ( Zr) and can enhance the CO2/N2 selectivity of NOTT-300 and UiO-66-NH2 . However, the separation ability of UiO-66-2COOH is weakened in the presence of water. The current study demonstrates that the UiO-66-2COOH can be a promising candidate for selective CO2 separa-tion from dried flue gas, while UiO-66-NH2 can be a good candidate for the separation of moist flue gas. The information obtained in current study could provide a theoretical guidance for the design of novel CO2 capture materials.