DFT Studies of Pt/Au Bimetallic Clusters and Their Interactions with the CO Molecule
Density functional theory (DFT) calculations were performed to study Pt/Au clusters of different size, structure, and composition as well as their interactions with a CO molecule. Among the Pt/Au isomers studied here, the planar structure is the most stable structure in many Pt compositions, althoug...
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Published in | The journal of physical chemistry. B Vol. 109; no. 47; pp. 22341 - 22350 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
01.12.2005
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Online Access | Get full text |
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Summary: | Density functional theory (DFT) calculations were performed to study Pt/Au clusters of different size, structure, and composition as well as their interactions with a CO molecule. Among the Pt/Au isomers studied here, the planar structure is the most stable structure in many Pt compositions, although three-dimensional structures become more stable with increasing Pt composition. Furthermore, structures with the Pt atoms surrounded by Au atoms are more stable among homotops. However, these conclusions will be altered if ligands are attached to the Pt/Au bimetallic clusters, as evidenced from the results of CO adsorption. When both Au and Pt sites are exposed, CO adsorption at the Pt site is stronger. If only a Au site is available for CO adsorption, the strongest adsorption occurs at ∼25% Pt composition, which may correlate with the experimentally observed reactivity of the core−shell structured Pt/Au nanoparticles. |
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Bibliography: | istex:E61F67E1020E02E9AE678589EFC80B41BA2ADF18 ark:/67375/TPS-M6H23S54-5 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 1520-6106 1520-5207 |
DOI: | 10.1021/jp0546709 |