吸附氢气后的钯团簇在氧化亚铜表面上的稳定性研究

Stability of Pdn Clusters on Cu_(2)O(111)Surface after Hydrogen Adsorption

为了探究吸附H_(2)后的Pdn团簇在Cu_(2)O(111)完整表面和铜缺陷表面上的稳定性,计算了负载在Cu_(2)O(111)完整表面和铜缺陷表面上的Pdn(n=1~4)对H_(2)分子的最稳定吸附结构;利用在给定H_(2)压力和温度下Pdn/Cu_(2)O表面吸附H_(2)的相图揭示了Pdn团簇在Cu_(2)O(111)两种表面的变化情况。结果表明,在吸附了H_(2)分子以后,Pdn团簇更倾向于保持原有的结构,且随着Pd团簇的增大,吸附H_(2)的数量也逐渐增长。

In order to explore the stability of Pdn clusters adsorbed H_(2) on Cu_(2)O(111)intact surface and copper defect surface,the most stable adsorption structure of Pdn(n=1-4)supported on Cu_(2)O(111)intact surface and copper defect surface for H_(2) molecule was calculated.The phase diagram of H_(2) adsorption on Pdn/Cu_(2)O surface at given H_(2) pressure and temperature reveals the change of Pdn clusters on two surfaces of Cu_(2)O(111).The results show that Pdn clusters tend to maintain the original structure after adsorbing H_(2) molecules,and the number of adsorbed H_(2) increases with the increase of Pdn clusters.clusters.