Quantum chemical description of catalytic activation of the C-H bond

• Autorzy: Bracławik, E.
• Języki publikacji: EN

Abstrakty

EN

Density functional theory is presented from the point of view of its applicability in modelling catalytic reaction. Reaction path for C-H bond scission in methane interacting with metal oxide/transiton metal catalytic sites for gallium oxide in zeolitic lattice and palladium or rhodium based supported catalysts are analysed. On the basis of interdependence between the elektronic structure and activity of the bond two mechanisms for activation of the C-H bond are described: via electrons withdrawal from bonding states (on oxide catalysts) and via electron insertion to antibonding orbitals (on metals).

Słowa kluczowe

EN

catalysis; catalytic reaction; reaction path; bond activation; CH bond; density functional

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 7S
• Strony: 1551-1564
• Opis fizyczny: Bibliogr. 36 poz., tab., wykr.

Twórcy

autor

Bracławik, E.

• Institute of Catalysis and Surface Chemistry Polish Academy of Sciences Cracow Poland