Possible electronic modifications of VO-based catalysts

Interface electron transfer between the reacting molecules and the solid oxide catalysts is a very complex phenomenon, which demands an adjustment of the energy and symmetry of reactive orbitals characterizing both subsystems. The key point of the present studies is to show the possibility of the molecular design of catalysts tailored according to the need of the required reaction. Different modifications of the electronic/catalytic properties of the catalyst surface are discussed based upon quantum chemical calculations performed using cluster DFT approach. The changes of surface properties are achieved through generation of surface defects, adsorption of oxygen from a gas phase, doping of the catalyst or supporting effect.