Morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions

被引:102
作者
Mittendorfer, F. [1 ]
Seriani, N. [1 ]
Dubay, O. [1 ]
Kresse, G. [1 ]
机构
[1] Univ Vienna, A-1090 Vienna, Austria
关键词
D O I
10.1103/PhysRevB.76.233413
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The thermodynamic equilibrium shape of rhodium and palladium crystals are predicted under conditions from ultrahigh vacuum to high oxygen pressures using the Gibbs-Wulff construction. The analysis is based on data obtained from ab initio calculations for the adsorption of oxygen on the low-index (111), (100), and (110) surfaces, and the stepped (311), (211), and (331) surfaces. While the close-packed (111) facets dominate the shape in the low-coverage cases, the higher adsorption energies at the more open surfaces lead to a rounding of the crystallite. A linear correlation between the surface energies of the clean surfaces and the respective adsorption energies is found.
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