Novel characterization of the adsorption sites in large pore metal-organic frameworks: Combination of X-ray powder diffraction and thermal desorption spectroscopy

Ali Soleimani-Dorcheh, Robert E. Dinnebier, Agnieszka Kuc, Oxana Magdysyuk, Frank Adams, Dmytro Denysenko, Thomas Heine, Dirk Volkmer, Wolfgang Donner, Michael Hirscher

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10 Citations (Scopus)

Abstract

The preferred adsorption sites of xenon in the recently synthesized metal-organic framework MFU-4l(arge) possessing a bimodal pore structure (with pore sizes of 12 Å and 18.6 Å) were studied via the combination of low temperature thermal desorption spectroscopy and in situ X-ray powder diffraction. The diffraction patterns were collected at 110 K and 150 K according to the temperature of the desorption maxima. The maximum entropy method was used to reconstruct the electron density distribution of the structure and to localize the adsorbed xenon using refined data of the Xe-filled and empty sample. First principles calculations revealed that Xe atoms exclusively occupy the Wyckoff 32f position at approximately 2/3 2/3 2/3 along the body diagonal of the cubic crystal structure. At 110 K, Xe atoms occupy all 32 f positions (8 atoms per pore) while at 150 K the occupancy descends to 25% (2 atoms per pore). No Xe occupation of the small pores is observed by neither experimental measurements nor theoretical studies.

Original languageEnglish
Pages (from-to)12892-12897
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number37
DOIs
Publication statusPublished - 2012 Oct 5

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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