Nucleation of Cu n ( n = 1–5) Clusters and Equilibrium Morphology of Cu Particles Supported on CeO 2 Surface: A Density Functional Theory Study
[5]
- Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99352, United States; State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China; Huaneng Clean Energy Research Institute, Beijing 102209, China
- Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99352, United States; State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China; College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100022, China
- State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China; College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100022, China
- State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China
- Institute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99352, United States
In the present work, the interactions between Cun (n=1~4) 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 while it is unfavorable on both CeO2(110) and CeO2(100) surfaces. Once the planar Cu4-p cluster is formed, it would convert into the 3D tetrahedral Cu4-t cluster on CeO2(110) and CeO2(111) surfaces, i.e., 2D to 3D transition growth is thermodynamically favorable and kinetically feasible on CeO2(110) and CeO2(111) surfaces. The effects of ceria support structure on the morphology of the large Cu nanoparticle was examined using calculated adhesion and interfacial energies of periodic Cu(khl)/CeO2 model systems. The calculated macroscopic contact angles (? > 100?) of various model systems suggest that the supported Cu nanoparticle is in bad wetting condition. Finally, the morphologies of large Cu nanoparticles on different CeO2 surfaces were predicted using Wulff-Kaichew construction principle.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1496624
- Report Number(s):
- PNNL-SA-137468
- Journal Information:
- Journal of Physical Chemistry. C, Vol. 122, Issue 48; ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ni Nanoparticles on CeO2(111): Energetics, Electron Transfer, and Structure by Ni Adsorption Calorimetry, Spectroscopies, and Density Functional Theory
Water–gas shift reaction over gold nanoparticles dispersed on nanostructured CeOx–TiO2(110) surfaces: Effects of high ceria coverage