DFT Studies of Pt/Au Bimetallic Clusters and Their Interactions with the CO Molecule

Chunrong Song, Qingfeng Ge, and Lichang Wang*
Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901
J. Phys. Chem. B, 2005, 109 (47), pp 22341–22350
DOI: 10.1021/jp0546709
Publication Date (Web): November 4, 2005
Copyright © 2005 American Chemical Society
*

 To whom correspondence should be addressed. E-mail:  lwang@ chem.siu.edu.

Abstract

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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History

  • Published In Issue December 01, 2005
  • Received August 18, 2005
    Revised September 23, 2005

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