Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite

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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)346-350
Number of pages5
JournalApplied Surface Science
Volume119
Issue number3-4
Publication statusPublished - Oct 1997

Fingerprint

Zeolites
Porphyrins
porphyrins
Molecular dynamics
Metals
molecular dynamics
catalytic activity
Cations
oxygen atoms
Catalyst activity
Computer simulation
Positive ions
metals
Oxygen
cations
Atoms
simulation
zeolites
configurations

Keywords

  • Metal porphyrin complex
  • Molecular dynamics simulation
  • Zeolite

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Condensed Matter Physics

Cite this

Sato, T., Sugao, K., Oumi, Y., Vetrivel, R., Chatterjee, M., Chatterjee, A., ... Miyamoto, A. (1997). Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite. Applied Surface Science, 119(3-4), 346-350.

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, A.; Fahmi, Adil; Miyamoto, Akira.

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

Research output: Contribution to journalArticle

Sato, T, Sugao, K, Oumi, Y, Vetrivel, R, Chatterjee, M, Chatterjee, A, Kubo, M, Stirling, A, Fahmi, A & Miyamoto, A 1997, 'Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite', Applied Surface Science, vol. 119, no. 3-4, pp. 346-350.
Sato T, Sugao K, Oumi Y, Vetrivel R, Chatterjee M, Chatterjee A et al. Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite. Applied Surface Science. 1997 Oct;119(3-4):346-350.
Sato, Takeshi ; Sugao, Keiji ; Oumi, Yasunori ; Vetrivel, Rajappan ; Chatterjee, Maya ; Chatterjee, Abhijit ; Kubo, Momoji ; Stirling, A. ; Fahmi, Adil ; Miyamoto, Akira. / Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite. In: Applied Surface Science. 1997 ; Vol. 119, No. 3-4. pp. 346-350.
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