Cluster quantum chemical ab initio study on the interaction of NO molecules with highly dispersed titanium oxides incorporated into silicalite and zeolites

N. U. Zhanpeisov, M. Matsuoka, H. Yamashita, M. Anpo

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59 Citations (Scopus)

Abstract

Ab initio cluster quantum chemical calculations at the Hartree-Fock (HF) level have been performed for interactions of one and two NO molecules with highly dispersed titanium oxide species incorporated into silicalite (Ti-silicalite) and zeolite (Ti-zeolite) cavities. To find the similarities and differences in the adsorption mechanism, additional calculations have also been carried out on the adsorption of these and other small molecules on pure silica, alumina-silica, and titania. It was found that the NO molecule weakly adsorbs on the Ti-silicalite and Ti-zeolite while it strongly adsorbs on the titania surface. Based on the results of these calculations, different channels of NO decomposition on the Ti-silicalite or Ti-zeolite and on pure titania are discussed.

Original languageEnglish
Pages (from-to)6915-6920
Number of pages6
JournalJournal of Physical Chemistry B
Volume102
Issue number35
Publication statusPublished - 1998 Aug 27
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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