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采用广义梯度近似(GGA)的密度泛函理论(DFT),结合簇模型,研究了H_2O、CO在清洁及Cu置换后的Pt(111)簇表面的吸附行为。计算结果表明,吸附物种的吸附能变化与Cu的位置有关。与Cu在其他位置的簇表面上的吸附相比,在Cu置换最外层中心位置的Pt(111)簇表面的吸附最稳定;在Cu置换次外层中心位置的Pt(111)簇(该簇具有最好的稳定性)上的吸附最不稳定。CO的吸附研究表明,最稳定吸附位是hcp位,与在纯Pt簇上的吸附相同。
The density functional theory (DFT) of generalized gradient approximation (GGA) and the cluster model were used to study the adsorption behavior of H_2O and CO on the surface of Pt (111) clusters after cleaning and Cu substitution. The calculation results show that the change of adsorption energy of adsorbed species is related to the position of Cu. The adsorption of Pt (111) clusters on the surface of Cu-substituted outermost center is the most stable compared with that of Cu on the surface of other clusters. The Pt (111) Clusters have the best stability) on the adsorption of the most unstable. Adsorption studies of CO show that the most stable adsorption site is the hcp site, which is the same as adsorption on pure Pt clusters.