Catalysis Letters

, Volume 31, Issue 2–3, pp 273–285 | Cite as

N2 and CO molecules as probes of zeolite acidity: an infrared spectroscopy and density functional investigation

  • Konstantin M. Neyman
  • Paul Strodel
  • Sergey Ph. Ruzankin
  • Norbert Schlensog
  • Helmut Knözinger
  • Notker Rösch


The interaction of N2 with Brønsted acid centers of H-ZSM-5 zeolite has been investigated employing Fourier transform infrared spectroscopy and cluster model calculations based on a gradient corrected density functional method. A comparison is made with CO, which is widely used as a probe for surface acidity. It is shown that the computational approach is capable of almost quantitatively reproducing a number of sensitive parameters of the H-bonded dinitrogen and carbonyl complexes, like adsorption energy, adsorption-induced changes of the vibrational frequencies and of their intensities. According to a constraint space orbital variation analysis, the carbonyl and dinitrogen complexes mainly differ by the somewhat stronger σ donation ability of CO as compared to N2. It is concluded that dinitrogen may serve as a convenient probe for the acidity of zeolites.


Brønsted acidity of zeolites N2 and CO probes H-bonding FTIR spectroscopy adsorption-induced change of vibrational frequencies and intensities density functional cluster models gradient corrected exchange-correlation functionals 


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Copyright information

© J.C. Baltzer AG, Science Publishers 1995

Authors and Affiliations

  • Konstantin M. Neyman
    • 1
  • Paul Strodel
    • 1
  • Sergey Ph. Ruzankin
    • 2
  • Norbert Schlensog
    • 3
  • Helmut Knözinger
    • 3
  • Notker Rösch
    • 1
  1. 1.Lehrstuhl für Theoretische ChemieTechnische Universität MünchenGarchingGermany
  2. 2.Boreskov Institute of CatalysisRussian Academy of SciencesNovosibirskRussia
  3. 3.Institut für Physikalische ChemieUniversität MünchenMunichGermany

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