采用周期密度泛函理论计算研究了Pd_n团簇在Cu₂O(111)表面和Cu₂O(111)Cu缺陷表面的吸附作用。结果表明,相比于在Cu₂O表面,Pd_n团簇更容易吸附在Cu₂O(111)Cu缺陷表面。应用Bader电荷研究了Pd_n在Cu₂O表面的结构稳定性,揭示了当Pd_n团簇吸附在Cu₂O表面时,Pd_n团簇会向Cu₂O表面转移电子,这增强了Cu₂O的抗氧化性。Pd₂在Cu₂O表面时倾向于解离吸附,这是由于Pd与Cu₂O表面的相互作用更大。

The adsorption of Pd_n clusters on the surface of Cu₂O(111) and the surface of copper defective of Cu₂O(111),respectively is calculated and researched by using periodic density functional theory and atomic thermodynamics.Results show that Pdn clusters are more easily adsorbed on the surface of copper defective of Cu₂O(111) than on the surface of Cu₂O(111).The Bader charge is utilized to study the structural stability of Pdn on Cu₂O surface,which reveals that Pd clusters may transfer electrons to the surface of Cu₂O when Pd clusters are adsorbed on the surface of Cu₂O,which enhances the oxidation resistance of Cu₂O.Pd₂ prefers dissociative adsorption on the surface of Cu₂O,which is due to the greater interaction between Pd and the surface of Cu₂O.