Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks

Youn Sang Bae, Karen L. Mulfort, Houston Frost, Patrick Ryan, Sudeep Punnathanam, Linda J Broadbelt, Joseph T Hupp, Randall Q Snurr

Research output: Contribution to journalArticlepeer-review

534 Scopus citations


The adsorption of CO2 and CH4 in a mixed-ligand metal-organic framework (MOP) Zn2(NDC)2(DPNI) [NDC = 2,6-naphthalenedicarboxylate, DPNI = N,N′-di-(4-pyridyl)-1,4,5,8- naphthalene tetracarboxydiimide] was investigated using volumetric adsorption measurements and grand canonical Monte Carlo (GCMC) simulations. The MOF was synthesized by two routes: first at 80 °C for two days with conventional heating, and second at 120 °C for 1 h using microwave heating. The two as-synthesized samples exhibit very similar powder X-ray diffraction patterns, but the evacuated samples show differences in nitrogen uptake. From the single-component CO2 and CH4 isotherms, mixture adsorption was predicted using the ideal adsorbed solution theory (IAST). The microwave sample shows a selectivity of ∼30 for CO2 over CH4, which is among the highest selectivities reported for this separation. The applicability of IAST to this system was demonstrated by performing GCMC simulations for both single-component and mixture adsorption.

Original languageEnglish (US)
Pages (from-to)8592-8598
Number of pages7
Issue number16
StatePublished - Aug 19 2008

ASJC Scopus subject areas

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


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