NO 2 adsorption on ion exchanged ZSM-5: A density functional study

Tomonori Kanougi, Ken Ichi Furukawa, Michiyuki Yamadaya, Yasunori Oumi, Momoji Kubo, Andras Stirling, Adil Fahmi, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


We selected Ga, In, Cu, Ag, and Co as exchange cations and performed molecular dynamics (MD) calculation to determine framework structures. For Ga-, Cu- and Co-ZSM-5, the cations are coordinated to two framework oxygens whereas for In and Ag-ZSM-5 the cations are doubly- and triply-coordinated. Adsorption modes of NO 2 are η 1 -N or η 2 -O,O on Cu and Ag, whereas on Co only η 1 -N is found.

Original languageEnglish
Pages (from-to)103-106
Number of pages4
JournalApplied Surface Science
Issue number1-2
Publication statusPublished - 1997 Sep


  • Adsorption
  • Density functional study
  • NO
  • 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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