Citation: YANG Zong-Xian, XIE Luo-Gang. Adhesion of Small Cu_x (x=1-4) Clusters on a CeO₂(111) Surface[J]. Acta Physico-Chimica Sinica, ;2011, 27(04): 851-857. doi: 10.3866/PKU.WHXB20110405 shu

Adhesion of Small Cu_x (x=1-4) Clusters on a CeO₂(111) Surface

YANG Zong-Xian ^1,2, ,
XIE Luo-Gang ¹

1.
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

Received Date: 20 December 2010
Available Online: 25 February 2011
Fund Project: 国家自然科学基金(10674042) (10674042)河南省科技创新杰出人才计划(104200510014)资助项目 (104200510014)

We investigated the adhesion behavior of Cu clusters (Cu_x, x=1-4) on a CeO₂(111) surface using first-principles density functional theory (DFT). We found that small Cu_x 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 with a transition barrier of 1.05 eV and the favorable route consists of one Cu atom hopping directly from the interface site to the hollow site above the Cu triangle. Because the Cu-O interactions are comparable with the Cu-Cu intra-cluster interactions, their competition determines the morphologies of the eventual Cu clusters on CeO₂. The 3D positively charged Cu4 particle obtained on CeO₂ is expected to result in distinct catalytic performance compared to the unsupported Cu4 cluster for water dissociation, and thus the water gas shift reactions.
- Density functional theory,
- Cu cluster,
- Adhesion,
- Cu_x/CeO₂(111)
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沈阳化工大学材料科学与工程学院沈阳 110142

Adhesion of Small Cux (x=1-4) Clusters on a CeO2(111) Surface

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通讯作者: 陈斌, bchen63@163.com

Adhesion of Small Cu_x (x=1-4) Clusters on a CeO₂(111) Surface