Theoretical Mechanistic Analysis on Vanadium Oxidation Catalysis
Vanadium compounds are broadly used as catalysts in a number of chemical processes including those with great industrial significance. Understanding of reaction mechanisms is crucial for optimisation of reaction conditions and tuning catalytic properties. Theoretical methods are a very powerful tool for the investigation of intimate mechanistic details of chemical reactions. In this chapter, mechanistic aspects of vanadium catalysed oxidation reactions – investigated with the help of theoretical methods – are discussed.