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

Semiempirical INDO method was used for calculations of interactions developing 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 resulting in strong interactions of carbon atoms with surface oxygen atoms leading to a formation of total oxidation products. Perpendicular adsorption 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 are dramatically weakened facilitating the desorption of the product.