Abstract La/ZrO 2 catalysts were prepared by co-precipitation method. The physical and chemical properties of the catalysts were characterized by N 2 adsorption–desorption method, X-ray diffraction and temperature programmed desorption. The selective conversions of ethanol to propylene over these synthesized La/ZrO 2 catalysts were also investigated. The optimum propylene yield reached 42.3% over La(1)/ZrO 2 catalyst. A coordination of redox and acid–base properties accounts for the remarkable improvement of reaction performance over La/ZrO 2 catalysts. On the basis of calculation results, the introduction of oxygen vacancy or La results in significant charge transfer. The Lewis acid–base (Zr–O) pair sites become more active as a result of charge transfer over La/ZrO 2 catalysts. Furthermore, the formation of O vacancies over La/ZrO 2 (101) is easier than that over t-ZrO 2 (101). Therefore, La modification improves the performance of ZrO 2 on conversion of ethanol to propylene. Graphic Abstract

中文翻译：

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用于将乙醇转化为丙烯的高选择性镧改性氧化锆催化剂：联合实验和模拟研究

摘要 采用共沉淀法制备了La/ZrO 2 催化剂。催化剂的物理和化学性质通过N 2 吸附-解吸法、X射线衍射和程序升温解吸进行表征。还研究了在这些合成的 La/ZrO 2 催化剂上乙醇向丙烯的选择性转化。在 La(1)/ZrO 2 催化剂上，最佳丙烯收率达到 42.3%。氧化还原和酸碱性能的协调是反应性能比 La/ZrO 2 催化剂显着提高的原因。根据计算结果，氧空位或La的引入导致显着的电荷转移。由于电荷在 La/ZrO 2 催化剂上转移，路易斯酸碱 (Zr-O) 对位点变得更加活跃。此外，在 La/ZrO 2 (101) 上形成 O 空位比在 t-ZrO 2 (101) 上更容易。因此，La改性提高了ZrO 2 对乙醇转化为丙烯的性能。图形摘要