Stabilization of Au at edges of bimetallic PdAu nanocrystallites

文献情報

出版日 2010-03-26

DOI 10.1039/B927048E

インパクトファクター 3.676

著者

Ilya V. Yudanov, Konstantin M. Neyman

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要旨

Density functional calculations were performed to study the distribution of Au atoms in bimetallic PdAu nanoparticles. A series of Pd79–nAun clusters of truncated octahedral shape with different content of Au ranging from n = 1 to 60 was used to model such bimetallic nanosystems. Segregation of Au to the particle surface is found to be thermodynamically favorable. The most stable sites for Au substitution are located at the edges of the PdAu nanoclusters. The stabilization at the edges is rationalized by their higher flexibility for surface relaxation which minimizes the strain induced by larger atomic radius of Au as compared to Pd. This stabilization of Au at the edges indicates the possibility to synthesize PdAu particles with Pd atoms located mainly on the facets, and edges “decorated” by Au atoms. Such nanocrystallites are expected to exhibit peculiar catalytic properties and, being thermodynamically stable, should be prone to retaining their initial shape under catalytic conditions.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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