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通过金属覆盖层调整Pd中的H负荷:从Ab Initio热力学和Pourbaix图表的见解

Raju Lipin¹, Matthias Vandichel¹

¹School of Chemical Sciences and Chemical Engineering, Bernal Institute, University of Limerick, Limerick V94 T9PX, Republic of Ireland.

ACS applied materials & interfaces

|November 17, 2025

概括

研究人员调整了 (Pd) 的表面反应性,以使用单金属覆盖层增强 (H) 吸附. 铜 () 覆盖层在Pd{111}上显示了催化和储存应用的有希望的结果.

科学领域:

材料科学材料科学材料科学
表面科学是一门学科.
计算化学计算化学

背景情况:

(Pd) 对于 (H) 吸附和催化是至关重要的,但调整其表面活性对于先进的应用是关键.
了解高覆盖率的H吸附对于实际使用至关重要,超越低覆盖率的研究.
纳米材料的最新进展激发了对金属覆盖层的探索,以修改Pd表面特性.

研究的目的:

用密度函数理论研究用单金属覆盖层 (M_MLPd(111) 修改的Pd(111) 表面上的 sorption.
在现实的电化学条件下使用Pourbaix图来识别热力学稳定的H覆盖面.
探索不同金属覆盖层对H吸附,扩散和电子结构的影响.

主要方法:

密度函数理论 (DFT) 的计算.
基于Ab initio的相位和表面Pourbaix图来预测H覆盖.
部分密度状态 (PDOS) 分析以了解电子结构和结合.
评估表面到地下的扩散屏障.

主要成果:

Cu和Pt覆盖层增强了Pd的稳定性;Ag和Au是稳定的,但吸附的H很弱.
Cu_MLPd(111) 呈现出最佳的吸附能量和低的扩散障碍,表明了催化潜力.
在格子不匹配,电子结构 (d带中心) 和H吸附能 (ΔG_ads) 之间建立了明确的关系.
金属覆盖层起到H结合的调节点的作用,而Pd基板则起到H储存的作用.

结论:

单一金属覆盖层有效调整Pd{11}表面的H吸收和反应性.
(Cu_MLPd(111) 是选择性化和还原反应的一个有希望的候选物.
覆盖和化物形成显著影响这些修饰表面的稳定性和反应性.
这项工作为设计用于涉及H反应的先进Pd基电催化剂提供了预测框架.

关键词:

波尔贝克斯图表图表的图表吸收吸收吸收吸收电催化剂是一种电催化剂.形成化物形成通过吸附吸附气.金属乙烯是金属的顶层是一个层.帕拉是一种.压力压力压力压力

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