First-Principles Computational Analyses of Catalytic Dehydrogenation and Cracking of Hydrocarbon Fuels

First-principles density functional theory (DFT) calculations were carried out to examine elementary reaction paths, plausible mechanisms and the nature of the active catalytic sites involved in the catalytic dehydrogenation over supported metal and metal oxide clusters and catalytic cracking over solid acid catalysts. More specifically we examined the influence of the size, shape and composition of the metal as well as the influence of the support in the catalytic dehydrogenation and the role of solid acid acidity on the catalytic cracking of alkanes.