Collect. Czech. Chem. Commun. 1980, 45, 2589-2604

A quantum chemical study of butene reactions on molybdate catalysts

Stanislav Beran, Pavel Jírů and Blanka Wichterlová

The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


Both the EHT and IEHT methods were used in the study of interaction of various butene forms with models of catalytic active centers (Mo-O-metal), in which the Mo atom is in its +4 or +6 oxidation state and is tetrahedrally or octahedrally coordinated. The influence of an additional metal atom incorporated in the molybdate lattice was also studied. The results suggest that the interaction of all butene forms with the studied models of catalytic surface centers leads to the formation of stable adsorption complexes and that the butene molecule thus chemisorbed can undergo a direct cis-trans or a double-bond isomerization. It is shown that the probability of occurrence of both these reactions depends strongly on the symmetry of the surface center of the catalyst, on the valence of the Mo atom, and increases with the electron acceptor capability of the additional metal.