期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 122, 期 48, 页码 27402-27411出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b07993
关键词
-
资金
- National Natural Science Foundation of China [21476012, 21571012, 91534201]
- China Scholarship Council
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences
In the present work, the interactions between Cu-n(n = 1-5) clusters and three low-index structural CeO2(111, 110, 100) surfaces were investigated using density functional theory calculations. The atomic Cu prefers to aggregate into large clusters on the CeO2(111) surface, whereas it is unfavorable on both CeO2(110) and CeO2(100) surfaces. Once the planar Cu4-p cluster is formed, it would convert into the three-dimensional (3D) tetrahedral Cu4-t cluster on CeO2(110) and CeO2(111) surfaces, i.e., two-dimensional to 3D transition growth is thermodynamically favorable and kinetically feasible on CeO2(110) and CeO2(111) surfaces. The effects of the ceria support structure on the morphology of the large Cu nanoparticle were examined using calculated adhesion and interfacial energies of periodic Cu(khl)/CeO2 model systems. The calculated macroscopic contact angles (theta > 100 degrees) of various model systems suggest that the supported Cu nanoparticle is in bad wetting conditions. Finally, the morphologies of large Cu nanoparticles on different CeO2 surfaces were predicted using the Wulff-Kaichew construction principle.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据