Journal
FUEL
Volume 200, Issue -, Pages 244-251Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.fuel.2017.03.079
Keywords
CO2 adsorption; ZIFs; Functional groups; CO2/N-2 separation; Impurity effects
Categories
Funding
- National Natural Science Foundation of China [51676079, 51661145010]
- Natural Science Foundation of Hubei Province [2015CFA046]
- Foundation of State Key Laboratory of Coal Combustion [FSKLCCB1701]
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The water vapor and trace gas impurities play important roles on CO2 capture performance using porous materials. We investigated the effects of H2O, SO2, and O-2 on CO2 capture in a series of ZIFs with same SOD topology but different functional groups, such as ZIF-8, ZIF-90, ZIF-Cl, ZIF-NO2, and SALEM-2 by grand canonical Monte Carlo simulations. The results show that H2O and SO2 show a cooperative effect on CO2 adsorption in ZIF-NO2 and ZIF-90 containing polar functional groups, which results in enhanced CO2/N-2 selectivity in presence of H2O or SO2. Especially, the presence of H2O or SO2 can enhance the CO2 uptake amounts and the CO2/N-2 selectivity in ZIF-NO2 at all H2O or SO2 concentration. On the other hand, the presence of H2O, SO2 has negligible effect on CO2 adsorption and CO2/N-2 separation in ZIF-8, ZIF-Cl, and SALEM-2. The presence of O-2 has no effect on CO2 capture in all of the materials investigated. Our results indicate that, by changing the functionalities of ZIF materials, H2O and SO2 may play a positive role during CO2 adsorption and separation process. (C) 2017 Elsevier Ltd. All rights reserved.
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