Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-ZSM-5

Stefan Adrian F. Nastase; Luigi Cavallo

doi:10.1007/s10562-025-04991-0

Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-ZSM-5

Stefan Adrian F. Nastase^*, Luigi Cavallo

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

The Brønsted acid strength of the widely used zeolite H-ZSM-5 was investigated as a function of pore type and distance between acid sites using computational techniques. The straight channel was shown to be the most acidic, with the acid site placement of four Si T-sites apart being the most acidic based on the NH₃ adsorption energy. In addition, the optimal acid site configuration for adsorption was analysed using two sample molecules - ethene and butadiene - that could interact with both acid sites. The distance between acid sites was shown to be significant mostly for butadiene adsorption which was attributed to an interplay between dispersive forces and charge transfer effects. These findings are expected to contribute to a more effective zeolite design and experimental strategies.

Original language	English (US)
Article number	155
Journal	Catalysis Letters
Volume	155
Issue number	5
DOIs	https://doi.org/10.1007/s10562-025-04991-0
State	Published - May 2025

Keywords

Acid site configuration
Brønsted acidity
Heterogeneous catalysis
Methanol to hydrocarbons
Zeolite adsorption

ASJC Scopus subject areas

Catalysis
General Chemistry

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10.1007/s10562-025-04991-0

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title = "Role of Acid Site Density and Pore Type on the Br{\o}nsted Acid Strength of Zeolite H-ZSM-5",

abstract = "The Br{\o}nsted acid strength of the widely used zeolite H-ZSM-5 was investigated as a function of pore type and distance between acid sites using computational techniques. The straight channel was shown to be the most acidic, with the acid site placement of four Si T-sites apart being the most acidic based on the NH3 adsorption energy. In addition, the optimal acid site configuration for adsorption was analysed using two sample molecules - ethene and butadiene - that could interact with both acid sites. The distance between acid sites was shown to be significant mostly for butadiene adsorption which was attributed to an interplay between dispersive forces and charge transfer effects. These findings are expected to contribute to a more effective zeolite design and experimental strategies.",

keywords = "Acid site configuration, Br{\o}nsted acidity, Heterogeneous catalysis, Methanol to hydrocarbons, Zeolite adsorption",

author = "Nastase, \{Stefan Adrian F.\} and Luigi Cavallo",

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doi = "10.1007/s10562-025-04991-0",

language = "English (US)",

volume = "155",

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T1 - Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-ZSM-5

AU - Nastase, Stefan Adrian F.

AU - Cavallo, Luigi

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PY - 2025/5

Y1 - 2025/5

N2 - The Brønsted acid strength of the widely used zeolite H-ZSM-5 was investigated as a function of pore type and distance between acid sites using computational techniques. The straight channel was shown to be the most acidic, with the acid site placement of four Si T-sites apart being the most acidic based on the NH3 adsorption energy. In addition, the optimal acid site configuration for adsorption was analysed using two sample molecules - ethene and butadiene - that could interact with both acid sites. The distance between acid sites was shown to be significant mostly for butadiene adsorption which was attributed to an interplay between dispersive forces and charge transfer effects. These findings are expected to contribute to a more effective zeolite design and experimental strategies.

AB - The Brønsted acid strength of the widely used zeolite H-ZSM-5 was investigated as a function of pore type and distance between acid sites using computational techniques. The straight channel was shown to be the most acidic, with the acid site placement of four Si T-sites apart being the most acidic based on the NH3 adsorption energy. In addition, the optimal acid site configuration for adsorption was analysed using two sample molecules - ethene and butadiene - that could interact with both acid sites. The distance between acid sites was shown to be significant mostly for butadiene adsorption which was attributed to an interplay between dispersive forces and charge transfer effects. These findings are expected to contribute to a more effective zeolite design and experimental strategies.

KW - Acid site configuration

KW - Brønsted acidity

KW - Heterogeneous catalysis

KW - Methanol to hydrocarbons

KW - Zeolite adsorption

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Role of Acid Site Density and Pore Type on the Brønsted Acid Strength of Zeolite H-ZSM-5

Abstract

Keywords

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