| Cux (x=1-4)团簇在CeO2(111)表面的吸附 |
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| 引用本文： | 杨宗献,谢罗刚.Cux (x=1-4)团簇在CeO2(111)表面的吸附[J].物理化学学报,2011,27(4):851-857. |
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| 作者姓名： | 杨宗献 谢罗刚 |
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| 作者单位： | 1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, Henan Province, P. R. China;
2. Henan Key Laboratory of Photovoltaic Materials, Xinxiang 453007, Henan Province, P. R. China |
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| 基金项目： | supported by the National Natural Science Foundation of China(10674042); Innovation Scientists and Technicians Troop Construction Projects of Henan Province,China(104200510014)~~ |
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| 摘 要： | 用基于密度泛函理论的第一性原理方法研究了Cu团簇(Cux, x=1-4)在CeO2(111)表面的吸附. 研究发现当团簇比较小时(x=2, 3), 倾向于平铺表面; 当x=4时, Cu团簇在CeO2(111)表面以三维的四面体结构吸附较为稳定, 从Cu 3d到Ce 4f的电荷转移使Cu团簇带正电荷. 由二维的菱形结构到三维的四面体结构的转变势垒为1.05 eV, 并且其中一个Cu原子直接迁移到另外三个Cu原子的空位顶部的转变路径比较有利. 在Cu团簇与CeO2的相互作用过程中, Cu-O和Cu-Cu相互作用的竞争最终决定了Cu团簇在CeO2上的形貌. 这种CeO2(111)负载的带正电的三维Cu团簇将对水分解, 进而对水煤气反应具有高的催化活性.
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| 关 键 词： | 密度泛函理论 Cu团簇 吸附 Cux/CeO2(111) |
| 收稿时间： | 2010-12-20 |
| 修稿时间： | 2011-02-25 |
Adhesion of Small Cu_x (x=1-4) Clusters on a CeO_2(111) Surface |
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| YANG Zong-Xian,XIE Luo-Gang.Adhesion of Small Cu_x (x=1-4) Clusters on a CeO_2(111) Surface[J].Acta Physico-Chimica Sinica,2011,27(4):851-857. |
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| Authors: | YANG Zong-Xian XIE Luo-Gang |
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| Institution: | 1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, Henan Province, P. R. China;
2. Henan Key Laboratory of Photovoltaic Materials, Xinxiang 453007, Henan Province, P. R. China |
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| Abstract: | We investigated the adhesion behavior of Cu clusters (Cux, x=1-4) on a CeO2(111) surface using first-principles density functional theory (DFT). We found that small Cux clusters (x=2, 3) tended to adhere as two dimensional (2D) planar structures on the CeO2(111) surface. For the Cu4 cluster, a three dimensional (3D) tetrahedral structure is preferred and the 3D Cu4 particle is positively charged because of charge transfer from Cu 3d to Ce 4f. The transition from a 2D planar structure to 3D particles occurs ... |
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| Keywords: | Density functional theory Cu cluster Adhesion Cux/CeO2(111) |
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