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Acta Physico-Chimica Sinica  2011, Vol. 27 Issue (04): 851-857    DOI: 10.3866/PKU.WHXB20110405
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Adhesion of Small Cux (x=1-4) Clusters on a CeO2(111) Surface
YANG Zong-Xian1,2, XIE Luo-Gang1
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 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.



Key wordsDensity functional theory      Cu cluster      Adhesion      Cux/CeO2(111)     
Received: 20 December 2010      Published: 25 February 2011
MSC2000:  O641  
  O647  
Fund:  

The project was supported by the National Natural Science Foundation of China (10674042) and Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (104200510014).

Corresponding Authors: YANG Zong-Xian     E-mail: yzx@henannu.edu.cn
Cite this article:

YANG Zong-Xian, XIE Luo-Gang. Adhesion of Small Cux (x=1-4) Clusters on a CeO2(111) Surface. Acta Physico-Chimica Sinica, 2011, 27(04): 851-857.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20110405     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2011/V27/I04/851

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