Non-localized charge compensation in high-silica zeolites

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Abstract

Periodic DFT calculations show that stability of cationic gallium-oxo clusters in high-silica zeolites is mainly controlled by the favorable geometrical environment of the Ga~ ions, whereas the effect of the direct interaction of the extraframework cations with the charge-compensating framework anionic sites is less important. This leads to formation of stable charge-alternating structures when conventional charge compensation does not allow the favorable coordination environment. The concept of non-localized charge compensation can be generally applied to intrazeolitic cationic species in high-silica zeolites and is useful to develop new structural models for zeolite-based catalysts, for instance, for Cu- or Fe-containing zeolites.
Original languageEnglish
Title of host publicationEuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts
PagesO1-10-
Publication statusPublished - 2009
Eventconference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04 -
Duration: 30 Aug 20094 Sep 2009

Conference

Conferenceconference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04
Period30/08/094/09/09
OtherEuropaCat IX : Catalysis for a sustainable world

Fingerprint

Zeolites
Silicon Dioxide
Gallium
Discrete Fourier transforms
Cations
Ions
Catalysts
Compensation and Redress

Cite this

Pidko, E. A., Hensen, E. J. M., & Santen, van, R. A. (2009). Non-localized charge compensation in high-silica zeolites. In EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts (pp. O1-10-)
Pidko, E.A. ; Hensen, E.J.M. ; Santen, van, R.A. / Non-localized charge compensation in high-silica zeolites. EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts. 2009. pp. O1-10-
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abstract = "Periodic DFT calculations show that stability of cationic gallium-oxo clusters in high-silica zeolites is mainly controlled by the favorable geometrical environment of the Ga~ ions, whereas the effect of the direct interaction of the extraframework cations with the charge-compensating framework anionic sites is less important. This leads to formation of stable charge-alternating structures when conventional charge compensation does not allow the favorable coordination environment. The concept of non-localized charge compensation can be generally applied to intrazeolitic cationic species in high-silica zeolites and is useful to develop new structural models for zeolite-based catalysts, for instance, for Cu- or Fe-containing zeolites.",
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Pidko, EA, Hensen, EJM & Santen, van, RA 2009, Non-localized charge compensation in high-silica zeolites. in EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts. pp. O1-10-, conference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04, 30/08/09.

Non-localized charge compensation in high-silica zeolites. / Pidko, E.A.; Hensen, E.J.M.; Santen, van, R.A.

EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts. 2009. p. O1-10-.

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

TY - GEN

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AU - Hensen, E.J.M.

AU - Santen, van, R.A.

PY - 2009

Y1 - 2009

N2 - Periodic DFT calculations show that stability of cationic gallium-oxo clusters in high-silica zeolites is mainly controlled by the favorable geometrical environment of the Ga~ ions, whereas the effect of the direct interaction of the extraframework cations with the charge-compensating framework anionic sites is less important. This leads to formation of stable charge-alternating structures when conventional charge compensation does not allow the favorable coordination environment. The concept of non-localized charge compensation can be generally applied to intrazeolitic cationic species in high-silica zeolites and is useful to develop new structural models for zeolite-based catalysts, for instance, for Cu- or Fe-containing zeolites.

AB - Periodic DFT calculations show that stability of cationic gallium-oxo clusters in high-silica zeolites is mainly controlled by the favorable geometrical environment of the Ga~ ions, whereas the effect of the direct interaction of the extraframework cations with the charge-compensating framework anionic sites is less important. This leads to formation of stable charge-alternating structures when conventional charge compensation does not allow the favorable coordination environment. The concept of non-localized charge compensation can be generally applied to intrazeolitic cationic species in high-silica zeolites and is useful to develop new structural models for zeolite-based catalysts, for instance, for Cu- or Fe-containing zeolites.

M3 - Conference contribution

SP - O1-10-

BT - EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts

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Pidko EA, Hensen EJM, Santen, van RA. Non-localized charge compensation in high-silica zeolites. In EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts. 2009. p. O1-10-