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.

中文翻译：

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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

通过在广义梯度近似中采用单位键指数-二次指数势方法和密度泛函理论的组合方法，我们研究了乙醇脱氢过程中中间体与乙酸乙酯在 Cu、Ag、Ni、Pd、Pt 上的相互作用、Co、Au 和 Ir(111) 过渡金属表面。结合能和几何形状针对该过程的主要中间体进行了优化。计算了一些中间体/过渡金属系统的电子结构。我们还计算了反应基本步骤的活化能。结果表明，在研究的表面中，Cu(111) 稳定乙氧基和乙酰基物质，防止它们解离。通过将 Cu 与 Ni、Co、Pd 合金化来诱导乙醛的 η2 结合模式，