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

Research output: Contribution to journalArticle

80 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 languageEnglish
Pages (from-to)12122-12133
Number of pages12
JournalLangmuir
Volume28
Issue number33
DOIs
Publication statusPublished - Aug 21 2012

Fingerprint

Carbon Monoxide
Metals
methylidyne
Adsorption
adsorption
Gas mixtures
gas mixtures
metals
flue gases
sorbents
natural gas
Sorbents
Binary mixtures
Coulomb interactions
Flue gases
binary mixtures
Isotherms
Natural gas
isotherms
selectivity

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 journalArticle

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