Periodic Density Functional Study on Supported Vanadium Oxides

Supported vanadium oxide catalysts are extensively employed as industrial catalysts in a variety of oxidation and reduction reactions. Usually, they consist of a vanadia phase deposited on the surface of an oxide support, such as SiO2, Al2O3, TiO2, ZrO2, Nb2O5, and CeO2. While the activity of the catalysts can be modified by up to several orders of magnitude by changing the support, the origin of the support effect as well as the nature of the catalytically active species are far from being understood. Experimental and theoretical studies on well-defined model catalyst systems are therefore crucial, as they allow investigations at the atomic level, while grasping essential aspects of the complexity of real systems. The present book describes the efforts towards in-silico modelling of different vanadia species on alumina and silica support, in an attempt to obtain deeper understanding on their structure, stability, and reducibility, as well as to relate characteristic spectroscopic signatures of the model catalysts to their structural features.