Periodic Density Functional Theory Study of the Oxidative Dehydrogenation of n-butane on the (001) Surface of V205

摘要

The oxidative dehydrogenation (ODH) of light alkanes is an attractive alternative for the production of more valuable alkenes. Considerable research efforts have been made towards the development of catalysts active at low temperature and selective in the formation of alkenes. Most catalysts described in the literature are based on Vanadium oxide as the main component and many studies concerning the reaction mechanism during the ODH of short alkanes have been performed but debates still today exist. The objective of this work is to study in detail theoretically the kinetics of n-butane ODH on the (001) surface of V 205 . The density functional theory using a plane-waves basis set and pseudopotential has been used for this purpose.