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Cited by 93Zeolite Catalysis and SynthesisChemical Synthesis and CharacterizationClay minerals and soil interactions

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On the Preferential Location of Al and Proton Siting in Zeolites: A Computational and Infrared Study

Sastre, German, Fornes, Vicente, Corma, Avelino·2002·The Journal of Physical Chemistry B
DOI 10.1021/jp013189p
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Abstract

Force field atomistic simulations have been used to investigate the Al preferential location and proton siting in zeolites, and the role of the template is shown to be crucial in order to elucidate the Al and acid site distributions. Therefore, it is not the energy of the final structure what controls the Al distribution, but rather the energetics during the synthesis process (zeolite+SDA) that has to be considered, and in this sense the structure directing agent (SDA) accommodation within the microporous space acts not only as a structure director but also as a director of the Al distribution. Once the Al distribution is known, the positively charged SDA can be removed from the calculation and substituted by protons and the population of the four protons in each Al center can be calculated from the corresponding energies. Also, this methodology allows to compute the OH stretching frequencies and, therefore, a map of acid site frequencies, and relative population is obtained which gives a simulation of the OH stretching IR bands in terms of frequencies and intensities. The methodology has been validated by applying this general approach to the case of the newly synthesized ITQ-7 zeolite and the corresponding calculated IR spectrum shows a reasonable agreement with the experimental spectrum. Two bands centered at 3577 and 3624 cm -1 result from the simulation, which compare to the experimental values of 3595 and 3629 cm -1 . Preferential proton siting has been also studied and energy differences in each AlO 4 tetrahedra of about 30−40 kJ/mol are found, in qualitative agreement with 1 H NMR results.

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  • Al distribution in the zeolite framework can be controlled by modifying the synthesis conditions.

    “It has been found that selectivity in many acid-catalyzed reactions by Al-containing zeolites strongly depends on the Al distribution in the zeolite framework, which can be controlled by modifying the synthesis conditions.”

    From Zeolites in Adsorption Processes: State of the Art and Future Prospects (2022) · cites this paper as [146]

  • The charge density, size, and concentration of the SDA play an important role in controlling Al distribution.

    “The charge density, size, and concentration of the SDA play an important role in this sense.”

    From Zeolites in Adsorption Processes: State of the Art and Future Prospects (2022) · cites this paper as [146]

  • Selectivity in many acid-catalyzed reactions by Al-containing zeolites strongly depends on the Al distribution in the zeolite framework.

    “It has been found that selectivity in many acid-catalyzed reactions by Al-containing zeolites strongly depends on the Al distribution in the zeolite framework, which can be controlled by modifying the synthesis conditions.”

    From Zeolites in Adsorption Processes: State of the Art and Future Prospects (2022) · cites this paper as [146]

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Metadata

Authors
Sastre, G., Fornes, V., & Corma, A.
Affiliations
  • Instituto de Tecnologia Quimica U.P.V.-C.S.I.C., Universidad Politecnica de Valencia, Avenida Los Naranjos s/n, 46022 Valencia, Spain
  • Instituto de Tecnología Química (ES)
ORCID
Corma, Avelino
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2001-12-19
Volume
106
Issue
3
Pages
701-708
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp013189p
OpenAlex
W1987032231
Cited by
93
References
0
Citations by year
2026: 2 · 2025: 2 · 2024: 5 · 2023: 5 · 2022: 8 · 2021: 5 · 2020: 6 · 2019: 4 · 2018: 6 · 2017: 3 · 2016: 2 · 2015: 1 · 2014: 3 · 2013: 3 · 2012: 4
FWCI
2.56
Type
journal article
Language
en
Open access
closed
Locations
The Journal of Physical Chemistry B (publishedVersion)
Topics
  • Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
  • Physical Sciences › Environmental Science › Waste Management and Disposal › Chemical Synthesis and Characterization
  • Physical Sciences › Earth and Planetary Sciences › Geochemistry and Petrology › Clay minerals and soil interactions
Keywords
acid site distribution, structure-directing agent, OH stretching frequency, AlO4 tetrahedra, 1H NMR chemical shifts

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