Topics in Catalysis

, Volume 11, Issue 1–4, pp 335–341 | Cite as

The interaction of CO, N2 and NO with Cu cations in ZSM-5: quantum chemical description and IR study

  • E. Broclawik
  • J. Datka
  • B. Gil
  • W. Piskorz
  • P. Kozyra


In this paper we study the properties of Cu ions and their interactions with diatomic molecules in Cu-exchanged ZSM-5. We present DFT quantum chemical calculations for models composed of the Cu site and a diatomic molecule accompanied by IR investigations for various forms of CuZSM-5. Two series of calculations with density functional theory have been undertaken in order to investigate the influence of zeolitic framework on properties of exchanged cations: (i) for small models built of free mono- and divalent copper cation interacting with CO, N2 and NO and (ii) 5- or 6-member ring models of ZSM-5 hosting the cation and a diatomic molecule. Comparison of calculated and experimental IR X–Y frequencies supports our model and brings some insight into the activation mechanism.

CuZSM-5 NO activation IR frequencies DFT calculations 


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Copyright information

© Kluwer Academic Publishers 2000

Authors and Affiliations

  • E. Broclawik
    • 1
  • J. Datka
    • 2
  • B. Gil
    • 2
  • W. Piskorz
    • 2
  • P. Kozyra
    • 2
  1. 1.Institute of CatalysisPolish Academy of SciencesKrakówPoland
  2. 2.Poland

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