Abstract The reactivity and structure of bimetallic nano–arrangements deposited on Au(111) surfaces have been investigated on the basis of DFT. Several bimetallic nanostructures have been investigated: wires and clusters with different Pd:Pt ratios. Modifications in the material reactivity due to electronic, chemical and geometrical effects were evaluated in terms of energetics, charge redistribution and the densities of states projected onto the involved atoms to provide a deeper insight into the material behavior. Additionally, we discussed the nanostructure reactivity for the hydrogen reaction by analysis of the behavior of the adsorbed intermediate (Hads).

中文翻译：

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双金属纳米结构电催化剂对氢吸附的反应性。原子观

摘要 基于 DFT 研究了沉积在 Au(111) 表面上的双金属纳米排列的反应性和结构。已经研究了几种双金属纳米结构：具有不同 Pd:Pt 比率的线和簇。由于电子、化学和几何效应对材料反应性的改变在能量学、电荷重新分布和投射到相关原子上的状态密度方面进行了评估，以更深入地了解材料行为。此外，我们通过分析吸附中间体 (Hads) 的行为讨论了氢反应的纳米结构反应性。