采用密度泛函理论探讨了TiO_2表面负载Co_2B_2和Co_2B_2Pt合金簇可能的负载构型.结果表明,Co_2B_2和Co_2B_2Pt合金簇倾向于以两个Co的形式负载在两个氧上.态密度分析发现,负载后,Co_2B_2合金簇中部分Co原子和B原子成键加强,Co_2B_2Pt合金簇中Pt原子和B原子成键也加强,形成新的轨道.CO和O_2在Co_2B_2/TiO_2和Co_2B_2Pt/TiO_2表面吸附的结果表明,Co_2B_2Pt/TiO_2催化氧化CO性能的提高是由于Pt原子提高了Co_2B_2合金簇吸附CO和O_2的能力.
The possible models of Co_2B_2 and Co_2B_2Pt alloy clusters supported on TiO_2 surface were studied by the density functional theory.The geometrical optimized results indicated that Co_2B_2 and Co_2B_2Pt alloy clusters preferred to be bound on the top of the two O atoms of TiO_2 with two Co atoms.By analyzing the partial density of states for Co_2B_2 and Co_2B_2Pt alloy clusters,it was shown that the bonding interaction between partial Co and B is enhanced in the Co_2B_2 system.For the Co_2B_2Pt system,the bonding interaction between Pt and B is also enhanced.In these systems,new molecular orbitals have formed after Co_2B_2Pt alloy clusters were supported on TiO_2 surface.Comparing the results of CO and O_2 adsorption on PtCo:B2/TiO_2 and Co_2B_2/TiO_2 surfaces,it was concluded that the promotion of CO and O_2 adsorption on the Co_2B_2 is due to the Pt atoms ontothe cluster.
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