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

Bracławik E.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1551-1564

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).