Periodic density functional investigation of Lewis acid sites in zeolites: Relative strength order as revealed from NH 3 adsorption

Mohamed Elanany, Michihisa Koyama, Momoji Kubo, Ewa Broclawik, Akira Miyamoto

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Different types of cationic species acting as Lewis acid sites as well as Na-counter ion in dealuminated zeolites are investigated, for the first time, using periodic density functional method. The energy of ammonia adsorption is taken as a measure for the acidity. The results reveal that the relative strength of the investigated active sites increases in the order: Na + < Al(OH) 2 + < AlO + < Si + . Moreover, the interaction of NH 3 with tri-coordinated aluminum dislodged in the framework is less favorable than that with the neighboring silicon ion.

Original languageEnglish
Pages (from-to)96-101
Number of pages6
JournalApplied Surface Science
Volume246
Issue number1-3
DOIs
Publication statusPublished - Jun 15 2005

All Science Journal Classification (ASJC) codes

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

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