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 |
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ASJC Scopus subject areas
- Electrochemistry
- Condensed Matter Physics
- Surfaces and Interfaces
- Materials Science(all)
- Spectroscopy
Cite this
Computational study of adsorption and separation of CO 2, CH 4, and N 2 by an rht-type metal-organic framework. / Zhang, Zhijuan; Li, Zhong; Li, Jing.
In: Langmuir, Vol. 28, No. 33, 21.08.2012, p. 12122-12133.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Computational study of adsorption and separation of CO 2, CH 4, and N 2 by an rht-type metal-organic framework
AU - Zhang, Zhijuan
AU - Li, Zhong
AU - Li, Jing
PY - 2012/8/21
Y1 - 2012/8/21
N2 - 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.
AB - 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.
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U2 - 10.1021/la302537d
DO - 10.1021/la302537d
M3 - Article
C2 - 22849864
AN - SCOPUS:84865480034
VL - 28
SP - 12122
EP - 12133
JO - Langmuir
JF - Langmuir
SN - 0743-7463
IS - 33
ER -