Author/Authors :
Takeshi Sato، نويسنده , ,
Keiji Sugao، نويسنده , , Yasunori Oumi، نويسنده , , Rajappan Vetrivel، نويسنده , ,
Maya Chatterjee، نويسنده , ,
Abhijit Chatterjee، نويسنده , , Momoji Kubo ، نويسنده , ,
Andras Stirling، نويسنده , ,
Adil Fahmi، نويسنده , , Akira Miyamoto
، نويسنده ,
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.
