Abstract
In this work, a computational study is performed to evaluate the adsorption-based separation of CO 2 from flue gas (mixtures of CO 2 and N 2) and natural gas (mixtures of CO 2 and CH 4) using microporous metal organic framework Cu-TDPAT as a sorbent material. The results show that electrostatic interactions can greatly enhance the separation efficiency of this MOF for gas mixtures of different components. Furthermore, the study also suggests that Cu-TDPAT is a promising material for the separation of CO 2 from N 2 and CH 4, and its macroscopic separation behavior can be elucidated on a molecular level to give insight into the underlying mechanisms. On the basis of the single-component CO 2, N 2, and CH 4 isotherms, binary mixture adsorption (CO 2/N 2 and CO 2/CH 4) and ternary mixture adsorption (CO 2/N 2/CH 4) were predicted using the ideal adsorbed solution theory (IAST). The effect of H 2O vapor on the CO 2 adsorption selectivity and capacity was also examined. The applicability of IAST to this system was validated by performing GCMC simulations for both single-component and mixture adsorption processes.
Original language | English |
---|---|
Pages (from-to) | 12122-12133 |
Number of pages | 12 |
Journal | Langmuir |
Volume | 28 |
Issue number | 33 |
DOIs | |
Publication status | Published - Aug 21 2012 |
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Surfaces and Interfaces
- Spectroscopy
- Electrochemistry