Theoretical studies on the monomeric vanadium oxides supported by ceria: the atomic structures and oxidative dehydrogenation activities

摘要

The relative stabilities of different CeO2(111)-supported VOx are compared by calculating the phase diagrams, and a thermodynamically more stable VO2 type monomeric species is located. Studies based on H adsorption and O vacancy formation suggest high activities of the determined VOx (x = 2-4) species in oxidative dehydrogenation reactions.