Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite

Takeshi Sato; Keiji Sugao; Yasunori Oumi; Rajappan Vetrivel; Maya Chatterjee; Abhijit Chatterjee; Momoji Kubo; Andras Stirling; Adil Fahmi; Akira Miyamoto

doi:10.1016/S0169-4332(97)00210-9

Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite

Takeshi Sato, Keiji Sugao, Yasunori Oumi, Rajappan Vetrivel, Maya Chatterjee, Abhijit Chatterjee, Momoji Kubo, Andras Stirling, Adil Fahmi, Akira Miyamoto

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

1 Citation (Scopus)

Abstract

Molecular dynamics (MD) simulation was applied to study the configuration of metal (Mg, Co, Fe) porphyrin complexes encapsulated in Y-type (USY, NaY) zeolites. In absence of exchanged cations the metal center interacts with framework oxygen atoms and a low catalytic activity of the porphyrin-zeolite system is expected. However, in presence of exchanged cations, which interact with framework oxygen atoms, the metal center is available to interact with reactants and a good catalytic activity of the porphyrin-zeolite system is expected.

Original language	English
Pages (from-to)	346-350
Number of pages	5
Journal	Applied Surface Science
Volume	119
Issue number	3-4
DOIs	https://doi.org/10.1016/S0169-4332(97)00210-9
Publication status	Published - 1997 Oct

Keywords

Metal porphyrin complex
Molecular dynamics simulation
Zeolite

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1016/S0169-4332(97)00210-9

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Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite. / Sato, Takeshi; Sugao, Keiji; Oumi, Yasunori; Vetrivel, Rajappan; Chatterjee, Maya; Chatterjee, Abhijit; Kubo, Momoji; Stirling, Andras; Fahmi, Adil; Miyamoto, Akira.

In: Applied Surface Science, Vol. 119, No. 3-4, 10.1997, p. 346-350.

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

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AU - Chatterjee, Abhijit

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