<i>
              <b>De Novo</b>
            </i>
            Design of Organic Structure Directing Agents for the Synthesis of Zeolites

Daeyaert, Frits; Deem, Michael W.

doi:10.1002/9781119819783.ch2

AI‐Guided Design and Property Prediction for Zeolites and Nanoporous Materials 2023

DOI: 10.1002/9781119819783.ch2

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De Novo Design of Organic Structure Directing Agents for the Synthesis of Zeolites

Frits Daeyaert¹,

Michael W. Deem²

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Cited by 2 publications

References 69 publications

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The Directing Role of Aluminum in the Synthesis of PST-21 (PWO), PST-22 (PWW), and ERS-7 (ESV) Zeolites

Altundal,

Sastre

2023

J. Phys. Chem. C

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Zeolites are a diverse class of crystalline microporous materials of, mainly, aluminosilicate chemical composition. Organic structure-directing agents (OSDAs) are generally utilized in zeolite synthesis to drive the outcome to a specific zeolite phase. In addition to OSDA, the presence and content of aluminum in the gel play a role in driving the synthesis under specific conditions. The structure-directing role of aluminum as well as fluoride in zeolite synthesis was explored through the analysis of three recently synthesized aluminosilicate zeolites, PST-21 (PWO), PST-22 (PWW), and ERS-7 (ESV), using a force field simulation approach. An updated and recently proposed method based on the calculation of “synthesis energy” is used to predict the stability of zeolites at pure-silica and aluminosilicate gel compositions, also able to include fluoride anions as well as OSDAs, and hence largely general. The results are not only demonstrating that the calculated structures with lowest “synthesis energy” correspond to those experimentally obtained under “standard” (meaning HF/SDA = 1) synthesis conditions but also that new structures obtained under the recently introduced “excess fluoride approach” are those which follow with energy slightly larger than the lowest, as calculated from the list of competing zeolites. With this method, we were able to rationalize the structure-directing effect of aluminum, in the presence of fluoride and OSDAs, in the synthesis of zeolites.

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The Directing Role of Aluminum in the Synthesis of PST-21 (PWO), PST-22 (PWW), and ERS-7 (ESV) Zeolites

Altundal,

Sastre

2023

J. Phys. Chem. C

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Advances and challenges in designing active site environments in zeolites for Brønsted acid catalysis

Ezenwa,

Gounder

2024

Chem. Commun.

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De Novo Design of Organic Structure Directing Agents for the Synthesis of Zeolites

Cited by 2 publications

References 69 publications

The Directing Role of Aluminum in the Synthesis of PST-21 (PWO), PST-22 (PWW), and ERS-7 (ESV) Zeolites

The Directing Role of Aluminum in the Synthesis of PST-21 (PWO), PST-22 (PWW), and ERS-7 (ESV) Zeolites

Advances and challenges in designing active site environments in zeolites for Brønsted acid catalysis

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