Low-temperature direct dehydrogenation of propane over binary oxide catalysts: insights into geometric effects and active sites

Binary ZnZrxOy catalysts were prepared and employed to catalyze propane dehydrogenation at relatively low temperatures. The evaluation of these materials for propane dehydrogenation was supplemented by material characterization and density functional theory calculations, to provide molecular insights into the nature of the catalytic active sites. Combined, these experiments suggested that coordinatively unsaturated Zn cations (Zncus) in Zncus–O–Zrcus were the active sites for the first step of propane dehydrogenation, and coordinatively unsaturated Zr cations (Zrcus) in Zncus–O–Zrcus were active sites for the second step. This synergistic effect, derived from both these components, led to significant enhancements in activity. Furthermore, the combination of Zn and Zr species resulted in notable changes to the structure of the catalysts, leading to both the formation of the Zrcus active site and improved oxygen mobility. ZnZr2 exhibited relatively high activity