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

doi:10.1016/j.apsusc.2004.10.052

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 journal › Article › peer-review

27 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 language	English
Pages (from-to)	96-101
Number of pages	6
Journal	Applied Surface Science
Volume	246
Issue number	1-3
DOIs	https://doi.org/10.1016/j.apsusc.2004.10.052
Publication status	Published - 2005 Jun 15

Keywords

Acidity
Ammonia adsorption
DFT
Dealumination
Lewis acid site
Mordenite

ASJC Scopus subject areas

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

Access to Document

10.1016/j.apsusc.2004.10.052

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 et al.

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

Research output: Contribution to journal › Article › peer-review

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AU - Elanany, Mohamed

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Broclawik, Ewa

AU - Miyamoto, Akira

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