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

作者：Yang Zong-Xian^*; Xie Luo-Gang

来源：Acta Physico - Chimica Sinica, 2011, 27(4): 851-857.

DOI：10.3866/PKU.WHXB20110405

• Density functional theory
• Cu cluster
• Adhesion
• Cu-x/CeO2(111)

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 Cux clusters (x=2, 3) tended to adhere as two dimensional (2D) planar structures on the CeO2(111) surface. For the Cu-4 cluster, a three dimensional (3D) tetrahedral structure is preferred and the 3D Cu-4 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 Cu-4 particle obtained on CeO2 is expected to result in distinct catalytic performance compared to the unsupported Cu-4 cluster for water dissociation, and thus the water gas shift reactions.

• 出版日期2011-4
• 单位河南师范大学