Strategies for characterization of large-pore metal-organic frameworks by combined experimental and computational methods

Youn Sang Bae, David Dubbeldam, Andrew Nelson, Krista S. Walton, Joseph T Hupp, Randall Q. Snurr

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

A large-pore IRMOF- 16-like material (1) was synthesized solvothermally and evacuated by two solvent removal procedures: the original chloroform (CHCl 3) method and a new supercritical carbon dioxide (SCD) method. Using several experimental and geometric characterization tools, including thermogravimetric analysis (TGA), powder X-ray diffraction (PXRD), and pore size analysis, we propose that 1 is a mixture of noncatenated IRMOF-16 and the corresponding 2-fold interwoven structure and is partially collapsed during the evacuation, especially some of the larger pores. Adsorption measurements using several gases at 77 and 298 K showed that the new SCD evacuation is superior to the conventional CHCl3 evacuation for increasing the adsorption kinetics as well as the adsorption capacity. This work illustrates a new strategy that combines several experimental methods, geometric calculations, and molecular simulations for the characterization of metalorganic frameworks (MOFs), especially those with large pores. This combination should be helpful for future characterization of new MOFs that possibly include some imperfections such as nonuniform catenation and partial collapse of the crystalline phase.

Original languageEnglish
Pages (from-to)4768-4777
Number of pages10
JournalChemistry of Materials
Volume21
Issue number20
DOIs
Publication statusPublished - Oct 27 2009

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Computational methods
Metals
Adsorption
Carbon Dioxide
Carbon dioxide
Chloroform
Chlorine compounds
X ray powder diffraction
Pore size
Thermogravimetric analysis
Gases
Crystalline materials
Defects
Kinetics

ASJC Scopus subject areas

  • Materials Chemistry
  • Chemical Engineering(all)
  • Chemistry(all)

Cite this

Strategies for characterization of large-pore metal-organic frameworks by combined experimental and computational methods. / Bae, Youn Sang; Dubbeldam, David; Nelson, Andrew; Walton, Krista S.; Hupp, Joseph T; Snurr, Randall Q.

In: Chemistry of Materials, Vol. 21, No. 20, 27.10.2009, p. 4768-4777.

Research output: Contribution to journalArticle

Bae, Youn Sang ; Dubbeldam, David ; Nelson, Andrew ; Walton, Krista S. ; Hupp, Joseph T ; Snurr, Randall Q. / Strategies for characterization of large-pore metal-organic frameworks by combined experimental and computational methods. In: Chemistry of Materials. 2009 ; Vol. 21, No. 20. pp. 4768-4777.
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