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

28 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 - 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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10.1016/j.apsusc.2004.10.052

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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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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.",

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AU - Elanany, Mohamed

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Broclawik, Ewa

AU - Miyamoto, Akira

PY - 2005/6/15

Y1 - 2005/6/15

N2 - 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.

AB - 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.

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

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