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 journalArticlepeer-review

89 Citations (Scopus)


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
Issue number33
Publication statusPublished - Aug 21 2012

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Computational study of adsorption and separation of CO <sub>2</sub>, CH <sub>4</sub>, and N <sub>2</sub> by an rht-type metal-organic framework'. Together they form a unique fingerprint.

Cite this