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 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
DOIs
Publication statusPublished - Oct 1997

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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  • Cite this

    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, 119(3-4), 346-350. https://doi.org/10.1016/S0169-4332(97)00210-9