Magnetic iron oxide particles decorated with transition-metal nanoparticles have become increasingly attractive in catalysis regarding the environment modifications, such as an additive ligand or carrier, which could significantly influence their performances. In this work, we used the Density Functional Theory (DFT) in the gradient approximation to study the interaction between the metal and its support for palladium and palladium oxide clusters on the surface of Fe₃O₄(001)magnetite. We report a dynamic process promoted by the palladium deposition with charge transfer from the metal host. An increase in the Fe²⁺/Fe³⁺ ratio at the topmost surface of the support was determined. The reduction of surface Fe³⁺ ions with electrons located at the interface has been proposed. Surprisingly, this slight increase in the surface density in Fe²⁺ ions was not observed in palladium oxide when the charge transfer from the support was significantly enhanced. Finally, the impact of the charge transfer process between the surface and the adsorbed species on palladium in terms of structure stability was discussed.

修饰有过渡金属纳米粒子的磁性氧化铁粒子在催化方面对环境的修饰越来越有吸引力，例如添加剂配体或载体，这可能会极大地影响其性能。在这项工作中，我们在梯度近似中使用了密度泛函理论（DFT），研究了金属及其对Fe ₃ O ₄（001）磁铁矿表面上的钯和氧化钯簇的支持物之间的相互作用。我们报告了一个动态过程，该过程由钯沉积以及金属主体的电荷转移促进。确定了在载体的最上表面的Fe ²⁺ / Fe ³⁺比率的增加。表面Fe ³⁺的还原已经提出了具有位于界面处的电子的离子。出人意料的是，当从载体上转移的电荷明显增强时，在氧化钯中未观察到Fe ²⁺离子表面密度的这种轻微增加。最后，讨论了表面和吸附物之间的电荷转移过程对钯在结构稳定性方面的影响。