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 |
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Pages (from-to) | 346-350 |
Number of pages | 5 |
Journal | Applied Surface Science |
Volume | 119 |
Issue number | 3-4 |
DOIs | |
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