The structure and electronic characteristics of metallosilicates with ZSM-5 structure

Yasunori Oumi; Michiyuki Yamadaya; Tomonori Kanougi; Momoji Kubo; András Stirling; Rujappan Vetrivel; Ewa Broclawik; Akira Miyamoto

doi:10.1023/a:1019047008150

The structure and electronic characteristics of metallosilicates with ZSM-5 structure

Yasunori Oumi, Michiyuki Yamadaya, Tomonori Kanougi, Momoji Kubo, András Stirling, Rujappan Vetrivel, Ewa Broclawik, Akira Miyamoto

IMR - Materials Design Division

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

10 Citations (Scopus)

Abstract

We report here the result of a computer-assisted study of metallosilicates by applying molecular dynamics (MD) and quantum chemical (QC) methods. MD calculations are used to study the local relaxation in the T12 site of the ZSM-5 structure, when Si is substituted by different metals such as Ti⁴⁺, Al³⁺, Ga³⁺, and Fe³⁺. QC calculations by density functional theory have been performed on the cluster models generated from the structure obtained by MD calculations. The calculation indicates thai the net charge on a MO₄ (where M = Ti, Al, Ga, and Fe) group and the molecular electrostatic potential values arc good parameters to assess the acidic properties of metallosilicates, as shown by their correlations to the reported experimental acidity.

Original language	English
Pages (from-to)	21-26
Number of pages	6
Journal	Catalysis Letters
Volume	45
Issue number	1-2
DOIs	https://doi.org/10.1023/a:1019047008150
Publication status	Published - 1997

Keywords

Density functional theory (DFT) calculations
Metallosilicates
Molecular dynamics (MD)
Molecular electrostatic potential (MEP)
ZSM-5 structure

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10.1023/a:1019047008150

Cite this

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title = "The structure and electronic characteristics of metallosilicates with ZSM-5 structure",

abstract = "We report here the result of a computer-assisted study of metallosilicates by applying molecular dynamics (MD) and quantum chemical (QC) methods. MD calculations are used to study the local relaxation in the T12 site of the ZSM-5 structure, when Si is substituted by different metals such as Ti4+, Al3+, Ga3+, and Fe3+. QC calculations by density functional theory have been performed on the cluster models generated from the structure obtained by MD calculations. The calculation indicates thai the net charge on a MO4 (where M = Ti, Al, Ga, and Fe) group and the molecular electrostatic potential values arc good parameters to assess the acidic properties of metallosilicates, as shown by their correlations to the reported experimental acidity.",

keywords = "Density functional theory (DFT) calculations, Metallosilicates, Molecular dynamics (MD), Molecular electrostatic potential (MEP), ZSM-5 structure",

author = "Yasunori Oumi and Michiyuki Yamadaya and Tomonori Kanougi and Momoji Kubo and Andr{\'a}s Stirling and Rujappan Vetrivel and Ewa Broclawik and Akira Miyamoto",

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T1 - The structure and electronic characteristics of metallosilicates with ZSM-5 structure

AU - Oumi, Yasunori

AU - Yamadaya, Michiyuki

AU - Kanougi, Tomonori

AU - Kubo, Momoji

AU - Stirling, András

AU - Vetrivel, Rujappan

AU - Broclawik, Ewa

AU - Miyamoto, Akira

PY - 1997

Y1 - 1997

N2 - We report here the result of a computer-assisted study of metallosilicates by applying molecular dynamics (MD) and quantum chemical (QC) methods. MD calculations are used to study the local relaxation in the T12 site of the ZSM-5 structure, when Si is substituted by different metals such as Ti4+, Al3+, Ga3+, and Fe3+. QC calculations by density functional theory have been performed on the cluster models generated from the structure obtained by MD calculations. The calculation indicates thai the net charge on a MO4 (where M = Ti, Al, Ga, and Fe) group and the molecular electrostatic potential values arc good parameters to assess the acidic properties of metallosilicates, as shown by their correlations to the reported experimental acidity.

AB - We report here the result of a computer-assisted study of metallosilicates by applying molecular dynamics (MD) and quantum chemical (QC) methods. MD calculations are used to study the local relaxation in the T12 site of the ZSM-5 structure, when Si is substituted by different metals such as Ti4+, Al3+, Ga3+, and Fe3+. QC calculations by density functional theory have been performed on the cluster models generated from the structure obtained by MD calculations. The calculation indicates thai the net charge on a MO4 (where M = Ti, Al, Ga, and Fe) group and the molecular electrostatic potential values arc good parameters to assess the acidic properties of metallosilicates, as shown by their correlations to the reported experimental acidity.

KW - Density functional theory (DFT) calculations

KW - Metallosilicates

KW - Molecular dynamics (MD)

KW - Molecular electrostatic potential (MEP)

KW - ZSM-5 structure

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JO - Catalysis Letters

JF - Catalysis Letters

IS - 1-2

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The structure and electronic characteristics of metallosilicates with ZSM-5 structure

Abstract

Keywords

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