ADSORPTION OF TOLUENE ON VANADIUM PENTOXIDE SURFACES - QUANTUM-CHEMICAL STUDY

Semiempirical INDO method was used for calculations of interactions de veloping on approaching of a toluene to a cluster of two comer-linked vanadium oxygen square pyramids which represent an element of the (010 ) plane of V2O5. The most exothermic is a parallel adsorption resultin g in strong interactions of carbon atoms with surface oxygen atoms lea ding to a formation of total oxidation products. Perpendicular adsorpt ion at the bridging oxygen results in the abstraction of two hydrogens from the methyl group and formation of a strong carbon-oxygen bond to give the precursor of benzaldehyde' Simultaneously the V-O-V bonds ar e dramatically weakened facilitating the desorption of the product.