ABSTRACT 

In this work we review theoretical calculations and experimental measurements carried out by our group for toluene oxidation reactions on V-antimonate catalysts, in order to propose a reaction mechanism and to establish activity-structure relationships.

The semi-empirical calculations have involved toluene perpendicular and parallel approaches to the different metal cation sites on the cluster surface. Also, changes in the electronic structure of toluene and oxide sites have been analyzed.

On the other hand, the experimental studies have involved the solid characterization and kinetics measurements of toluene vapor-phase oxidation on V- antimonate catalysts doped with Ti.

Our results provide helpful indications about the role of oxide metal ions, suggesting that benzaldehyde selectivity is related with the redox properties of the solid. Besides, the whole solid structure appears to be responsible for the catalytic behavior of VSb oxides during toluene oxidation reactions.