Analysis of Al site-directing ability of organic structure-directing agents in FER and CHA zeolites: a computational exploration of energetic preferences

Oishi, Kota; Muraoka, Koki; Nakayama, Akira

doi:10.1039/d3cc01779f

Chem. Commun.

2023

DOI: 10.1039/d3cc01779f

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Analysis of Al site-directing ability of organic structure-directing agents in FER and CHA zeolites: a computational exploration of energetic preferences

Kota Oishi¹,

Koki Muraoka²,

Akira Nakayama³

Abstract: This study explores the control of Al location in zeolites by organic structure-directing agents (OSDAs) using atomistic simulations. We examine several zeolite–OSDA complexes to quantify the Al site-directing ability. The...

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2024

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Predicted Influence of Organic Structure Directing Agents on Al Distributions in CHA Zeolites

Gao,

Yeo,

Gounder

et al. 2024

Chem. Mater.

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The distribution of Al on a zeolite framework can have a determining influence on chemical and catalytic properties. Those distributions are typically determined during synthesis as influenced by cationic organic structure directing agents (OSDAs).Here we use density functional theory (DFT) to compare the Al directing influence of N,N,N-trimethyl-1-adamantyl ammonium (TMAda + ), an OSDA commonly used to crystallize CHA zeolite, with four isomers that retain the adamantyl structure but relocate the nitrogen center. Low energy configurations balance electrostatics-driven maximization of Al−Al and minimization of Al−N separations, the latter more important in OSDAs with more accessible charge centers. Statistical thermodynamics are used to predict thermal equilibrium Al distributions and corresponding Al pair features as a function of OSDA. All distributions differ from those predicted through naive application of Loẅenstein's rule, disfavor the placement of two Al second-nearest-neighbor or within a single six-ring, and introduce different biases toward eight-membered rings and more remote Al. Results illustrate the potential to influence Al location through OSDA selection.

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Predicted Influence of Organic Structure Directing Agents on Al Distributions in CHA Zeolites

Gao,

Yeo,

Gounder

et al. 2024

Chem. Mater.

View full text Add to dashboard Cite

show abstract

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Analysis of Al site-directing ability of organic structure-directing agents in FER and CHA zeolites: a computational exploration of energetic preferences

Abstract: This study explores the control of Al location in zeolites by organic structure-directing agents (OSDAs) using atomistic simulations. We examine several zeolite–OSDA complexes to quantify the Al site-directing ability. The...

Cited by 1 publication

References 29 publications

Predicted Influence of Organic Structure Directing Agents on Al Distributions in CHA Zeolites

Predicted Influence of Organic Structure Directing Agents on Al Distributions in CHA Zeolites

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