Cu-MCM-22 zeolite: A combined X-ray powder diffraction and computational study of the local structure of extra-framework copper ions

M. Milanesio, G. Croce, A. Frache, A. J.S. Mascarenhas, E. C. Oliveira

Research output: Contribution to journalArticlepeer-review

Abstract

Local structure and site distribution of extra-framework copper ions in Cu-exchanged MCM-22 zeolite have been determined by synchrotron radiation X-ray powder diffraction analysis combined with ab-initio molecular orbital (DFT) calculations. Three Cu sites (SI, SuII and S III) in 6-membered rings and one site (SVI) in a 5-membered ring close to the inter lamellar region, were located inside the MCM-22 supercage, whereas no Cu ions were found within the sinusoidal channels. The existence of two families of Cu sites (in 5- and 6-membered rings respectively) with different steric hindrance and adsorptive capacity, as indicated by previous FTIR study of adsorbed NO [A. Frache, et al., Langmuir, 18 (2002) 6875], was fully confirmed in this study.

Original languageEnglish
Pages (from-to)415-426
Number of pages12
JournalStudies in Surface Science and Catalysis
Volume155
DOIs
Publication statusPublished - 2005

Keywords

  • Ab-initio Calculations
  • Copper Location
  • Extra-Framework Sites
  • MCM-22 zeolite
  • MWW
  • Synchrotron Radiation
  • X-ray Powder Diffraction

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