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

23 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

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Zeolites
Lewis Acids
Radiation counters
Silicon
Aluminum
Ammonia
Acidity
Ions
Adsorption
Acids

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

Cite this

Periodic density functional investigation of Lewis acid sites in zeolites : Relative strength order as revealed from NH 3 adsorption. / Elanany, Mohamed; Koyama, Michihisa; Kubo, Momoji; Broclawik, Ewa; Miyamoto, Akira.

In: Applied Surface Science, Vol. 246, No. 1-3, 15.06.2005, p. 96-101.

Research output: Contribution to journalArticle

Elanany, Mohamed ; Koyama, Michihisa ; Kubo, Momoji ; Broclawik, Ewa ; Miyamoto, Akira. / Periodic density functional investigation of Lewis acid sites in zeolites : Relative strength order as revealed from NH 3 adsorption. In: Applied Surface Science. 2005 ; Vol. 246, No. 1-3. pp. 96-101.
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