Density functional calculation on the adsorption of nitrogen oxides and water on ion exchanged ZSM-5

Tomonori Kanougi, Hirotaka Tsuruya, Yasunori Oumi, Abhijit Chatterjee, Adil Fahmi, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

19 Citations (Scopus)


Removal of nitrogen oxides (NOx) from exhaust gases in the presence of excess oxygen is a major problem. Our work is aimed in a direction to propose effective catalyst for NOx removal. Configuration and electronic states of adsorbed NOx species on various ion exchanged ZSM-5 have been investigated by quantum chemical calculation based on Density Functional Theory (DFT). In case of NO adsorption on monovalent and divalent metal cations, nitrogen atom of NO molecule interacts with exchanged metal cations. Whereas in case of the trivalent metal cations extraframework oxygen is also involved along with the exchanged cations in adsorption process. NO2 and H2O adsorption over exchanged metal cation were also studied. Different combination of exchangeable metal cations over NOx adsorption was studied. Large affinity of NOx was observed, when Cu+, (Fe-OH)+, (Co-OH)+, (In-O)+, (Tl-O)+ are present in ZSM-5 as exchanged cations.

Original languageEnglish
Pages (from-to)561-565
Number of pages5
JournalApplied Surface Science
Publication statusPublished - 1998
EventProceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn
Duration: 1997 Oct 271997 Oct 30

ASJC Scopus subject areas

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


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