The modification of metallic surfaces with adsorbed atoms of a second metal is presented as an ideal method for producing electrocatalysts. In this work, we examined the role of Au atoms in the reactivity of Pt surfaces and their effect on the adsorption and diffusion of CO using first-principles calculations. Our comprehensive study utilized density functional theory (DFT) to analyze a variety of adsorption sites on single-crystal Pt structures, encompassing open and staggered configurations. The combined methodologies of the climbing image nudged elastic band (CI-NEB) and potential energy surfaces (PES) were employed to identify significant trends in the diffusional behavior of CO. These methods allowed for a thorough analysis of the movement and interaction of CO molecules, providing valuable insights into their diffusion properties. The findings of this study provide compelling evidence that the presence of Au inhibits the movement of CO towards highly reactive Pt sites. This contributes to a more thorough comprehension of polycrystalline metal surfaces with secondary metal deposits and their effectiveness in various electrocatalytic reactions.

中文翻译：

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Au 在 Pt 表面 CO 扩散中的决定性作用：DFT 研究


用第二种金属的吸附原子修饰金属表面是生产电催化剂的理想方法。在这项工作中，我们使用第一性原理计算研究了 Au 原子在 Pt 表面反应性中的作用及其对 CO 吸附和扩散的影响。我们的综合研究利用密度泛函理论 （DFT） 分析了单晶 Pt 结构上的各种吸附位点，包括开放和交错配置。采用攀爬图像轻推松紧带 （CI-NEB） 和势能面 （PES） 的组合方法来确定 CO 扩散行为的显着趋势。这些方法可以全面分析 CO 分子的运动和相互作用，从而为了解其扩散特性提供有价值的见解。这项研究的结果提供了令人信服的证据，表明 Au 的存在抑制了 CO 向高反应性 Pt 位点的运动。这有助于更全面地理解具有次生金属沉积物的多晶金属表面及其在各种电催化反应中的有效性。