Quantum Chemical Calculations on the Structure and Adsorption Properties of NO and N2O on Ag+ and Cu+ Ion-Exchanged Zeolites

N. U. Zhanpeisov, W. S. Ju, M. Matsuoka, M. Anpo

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15 Citations (Scopus)


Ab initio cluster quantum chemical calculations at the Hartree-Fock (HF/Lan12dz) and correlated second-order Moller-Plesset perturbation theory (MP2/Lan12dz) levels were performed for NO and N2O interactions with Ag+ and Cu+ ion-exchanged zeolites. The interaction energies were estimated in a conventional way and also corrected for basis set superposition errors. It was shown that the highly dispersed Ag+ counterions establish twofold coordination to the lattice oxygens on the zeolite surface, similar to the case of Cu+ ions. However, both NO and N2O bind relatively strongly to the Cu active sites of Cu + ion-exchanged zeolites than those of the Ag+ site of the Ag+ ion-exchanged zeolites. Based on the results of these calculations, the two different forms of adsorption for these molecules on the catalyst surface, the nature of their binding and characteristics of the adsorption properties have been discussed. Finally, some comparisons with the results obtained by a variety of density functional theory calculations on target systems have been presented.

Original languageEnglish
Pages (from-to)247-255
Number of pages9
JournalStructural Chemistry
Issue number3
Publication statusPublished - 2003 Jun
Externally publishedYes


  • Ag and Cu ion-exchanged zeolites
  • HF and MP2 study
  • NO and N O interactions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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