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 (Zn_cus) in Zn_cus–O–Zr_cus were the active sites for the first step of propane dehydrogenation, and coordinatively unsaturated Zr cations (Zr_cus) in Zn_cus–O–Zr_cus 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 Zr_cus active site and improved oxygen mobility. ZnZr2 exhibited relatively high activity.

中文翻译：

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二元氧化物催化剂上丙烷的低温直接脱氢：深入了解几何效应和活性位点

制备了二元 ZnZr x Oy 催化剂并用于在相对较低的温度下催化丙烷脱氢。材料表征和密度泛函理论计算补充了这些材料用于丙烷脱氢的评估，以提供对催化活性位点性质的分子见解。结合起来，这些实验表明，配位不饱和的Zn阳离子（锌_CUS）中的Zn_的CuS -O-Zr的_CUS是用于丙烷脱氢的第一步骤中的活性位点，并且配位不饱和的Zr阳离子（锆_CUS）锌在_硫化铜-O-Zr的_客户是第二步的活性位点。源自这两种成分的这种协同效应导致活性显着增强。此外，Zn 和 Zr 物种的组合导致催化剂结构发生显着变化，导致 Zr _cus活性位点的形成和氧迁移率的提高。ZnZr2 表现出相对较高的活性。