Interaction of intermediates with transition metal surfaces in the dehydrogenation of ethanol to ethyl acetate: A theoretical investigation

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL
Adel Boualouache, A. Boucenna, Ghazi Otmanine
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引用次数: 4

Abstract

By employing a combined approach of the unity bond index–quadratic exponential potential method and density functional theory within the generalized gradient approximation, we have studied the interaction of intermediates in the ethanol dehydrogenation process to ethyl acetate on Cu, Ag, Ni, Pd, Pt, Co, Au and Ir(111) transition metal surfaces. Binding energies and geometries were optimized for the main intermediates of this process. Electronic structures were computed for some intermediates/transition metal systems. We also calculated the activation energies for the elementary steps of the reactions. The results show that amid the studied surfaces, Cu(111) stabilizes ethoxy and acetyl species, preventing their dissociation. Inducing the η2 binding mode of acetaldehyde by alloying Cu with Ni, Co, Pd, Pt or Ir can enhance the catalytic proprieties of the Cu(111) clean surface.
乙醇脱氢制乙酸乙酯过程中中间体与过渡金属表面的相互作用:理论研究
采用统一键指数-二次指数势法和广义梯度近似下的密度泛函理论相结合的方法,研究了乙醇脱氢过程中中间体在Cu、Ag、Ni、Pd、Pt、Co、Au和Ir(111)过渡金属表面上与乙酸乙酯的相互作用。对该过程中主要中间体的结合能和几何形状进行了优化。计算了一些中间体/过渡金属体系的电子结构。我们还计算了反应基本步骤的活化能。结果表明,Cu(111)稳定了乙氧基和乙酰基,阻止了它们的解离。通过将Cu与Ni、Co、Pd、Pt或Ir合金化来诱导乙醛的η - 2结合模式,可以提高Cu(111)清洁表面的催化性能。
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来源期刊
CiteScore
2.10
自引率
0.00%
发文量
5
审稿时长
2.3 months
期刊介绍: The journal covers the fields of kinetics and mechanisms of chemical processes in the gas phase and solution of both simple and complex systems.
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