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

Access to Document

10.1016/S0169-4332(97)00210-9

Cite this

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

@article{4c270f31b52440cfa685ca6a448a3d62,

title = "Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite",

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.",

keywords = "Metal porphyrin complex, Molecular dynamics simulation, Zeolite",

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

year = "1997",

month = oct,

doi = "10.1016/S0169-4332(97)00210-9",

language = "English",

volume = "119",

pages = "346--350",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier",

number = "3-4",

}

TY - JOUR

T1 - Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite

AU - Sato, Takeshi

AU - Sugao, Keiji

AU - Oumi, Yasunori

AU - Vetrivel, Rajappan

AU - Chatterjee, Maya

AU - Chatterjee, Abhijit

AU - Kubo, Momoji

AU - Stirling, Andras

AU - Fahmi, Adil

AU - Miyamoto, Akira

PY - 1997/10

Y1 - 1997/10

N2 - 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.

AB - 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.

KW - Metal porphyrin complex

KW - Molecular dynamics simulation

KW - Zeolite

UR - http://www.scopus.com/inward/record.url?scp=0031251261&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031251261&partnerID=8YFLogxK

U2 - 10.1016/S0169-4332(97)00210-9

DO - 10.1016/S0169-4332(97)00210-9

M3 - Article

AN - SCOPUS:0031251261

VL - 119

SP - 346

EP - 350

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

IS - 3-4

ER -

Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this