The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: A density functional study

Yi Luo, Xiaohong Wan, Yuki Ito, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

In this study, we present the adsorption behavior of NO, NO 2 and H 2 O on trivalent rare-earth ion-exchanged ZSM-5 (RE-ZSM-5; RE = La, Ce, Nd, Sm, Gd and Dy) using density functional theory. The results show that Ce-ZSM-5 is more effective for the activation of NO x than La-ZSM-5 and Nd-ZSM-5, which is in good agreement with experimental results. The present investigation also suggests that Dy-ZSM-5 has a considerable ability for the activation of NO 2 as compared to Sm-ZSM-5 and Gd-ZSM-5. Furthermore, the Ce-, Nd- and Dy-analogues posses a quite stronger affinity for NO x and that the low affinity of H 2 O indicate the poisoning resistance ability of these catalysts. In addition, the relationship between the adsorption energy of NO and the contribution of NO-2π g 1 molecular orbital was also investigated in the NO/RE-ZSM-5 adsorption complex.

Original languageEnglish
Pages (from-to)283-288
Number of pages6
JournalApplied Surface Science
Volume202
Issue number3-4
DOIs
Publication statusPublished - 2002 Dec 30

Keywords

  • Adsorption
  • Density functional theory
  • Molecular orbital
  • NO and H O
  • Rare earth
  • ZSM-5

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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