Molecular understanding of alkyne hydrogenation for the design of selective catalysts
Molecular understanding of alkyne hydrogenation for the design of selective catalysts
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DOI：
10.1039/c0dt00010h
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发表时间：
2010-01-01
影响因子：
4
通讯作者：
Perez-Ramirez, Javier
中科院分区：
文献类型：
--
作者：
Bridier, Blaise;Lopez, Nuria;Perez-Ramirez, Javier
研究了以Pd(无CO和有CO)、Ni、Au、Cu和Cu-Ni为基础的一系列多相催化剂上丙炔气相加氢制丙烯的反应。采用连续流动微反常压催化试验和密度泛函理论(DFT)计算相结合的方法，研究了催化剂的复杂结构-选择性-活性关系及其与H-2/H-2和CO/H-2比等关键实验变量的关系。我们的工作范围广泛，能够识别这些体系之间的异同，并为设计更具选择性的催化剂铺平了道路。
The gas-phase hydrogenation of propyne to propene was investigated over a series of heterogeneous catalysts based on Pd (in the absence and the presence of CO), Ni, Au, Cu, and Cu-Ni. Catalytic tests in a continuous flow micro-reactor at ambient pressure and density functional theory (DFT) calculations were combined to understand complex structure-selectivity-activity relationships and their dependence on key experimental variables such as H-2/alkyne and CO/H-2 ratios. The wide scope of our work enables the identification of similarities and differences between these systems and paves the way to design more selective catalysts.