Catalysis Letters

, Volume 126, Issue 3–4, pp 241–246 | Cite as

From Electron Density Flow Towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling

  • P. Kozyra
  • J. Załucka
  • M. Mitoraj
  • E. BrocławikEmail author
  • J. Datka


Cu(I) and Ag(I) sites in ZSM-5 and their interaction with adsorbed benzene are studied by DFT cluster modeling aided with NOCV analysis of charge transfer processes. The interplay between donation and back donation from the cation to the ad-molecule, reinforced by the framework environment correlates with benzene activation shown also by the red shift in calculated and measured IR frequencies. Copper sites have better activation ability due to its stronger interaction with the framework, serving as electron reservoir, and better match between d orbitals and π orbitals of benzene.


Benzene activation DFT modeling Cu(I) sites 



This study was sponsored by the Ministry of Science and Higher Education (grant No N N 204 1987 33).


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Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  • P. Kozyra
    • 1
  • J. Załucka
    • 1
  • M. Mitoraj
    • 1
  • E. Brocławik
    • 2
    Email author
  • J. Datka
    • 1
  1. 1.Faculty of ChemistryJagiellonian UniversityKrakowPoland
  2. 2.Institute of Catalysis and Surface Chemistry, Polish Academy of SciencesKrakowPoland

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