Computational studies of structure and catalytic activity of vanadia for propane oxidative dehydrogenation

Understanding catalysis at a molecular level is the key to improving catalytic activity and the rational design of the next generation of catalysts. Despite the development of new surface science research techniques, characterization of surface catalytic sites still remain challenging due to the complexities of catalytic surfaces. Computational chemistry provides reaction studies at the molecular level and has become a very powerful tool for investigating catalysis. In this chapter, we review computational studies of supported vanadium oxide as a catalyst for the propane oxidative dehydrogenation reaction. The determination of the structure of active catalytic sites, elucidation of reaction mechanisms, and structure-activity relationships will be reviewed.