Computational study of adsorption and separation of CO 2, CH 4, and N 2 by an rht-type metal-organic framework

Zhijuan Zhang; Zhong Li; Jing Li

doi:10.1021/la302537d

Computational study of adsorption and separation of CO ₂, CH ₄, and N ₂ by an rht-type metal-organic framework

Zhijuan Zhang, Zhong Li, Jing Li

Rutgers University

Research output: Contribution to journal › Article

85 Citations (Scopus)

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	https://doi.org/10.1021/la302537d
Publication status	Published - Aug 21 2012

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Surfaces and Interfaces
Spectroscopy
Electrochemistry

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Zhang, Z., Li, Z., & Li, J. (2012). Computational study of adsorption and separation of CO ₂, CH ₄, and N ₂ by an rht-type metal-organic framework. Langmuir, 28(33), 12122-12133. https://doi.org/10.1021/la302537d

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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.",

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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.

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