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Related Experiment Videos

Bimetallic clusters Pt6Au: geometric and electronic structures within density functional theory.

Wei Quan Tian1, Maofa Ge, Fenglong Gu

  • 1Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasugakoen, Kasuga, Fukuoka, 816-8580, Japan. wqtian@cube.kyushu-u.ac.jp

The Journal of Physical Chemistry. A
|July 13, 2006
PubMed
Summary

This study investigated platinum-gold (Pt6Au) bimetallic clusters. Gold doping in platinum clusters lowers chemical activity, enhancing selectivity for gas-phase reactions.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Surface science

Background:

  • Bimetallic clusters are crucial in catalysis.
  • Understanding platinum-gold (Pt-Au) cluster properties is key for catalyst design.
  • Density Functional Theory (DFT) provides insights into cluster structures and reactivity.

Purpose of the Study:

  • To investigate the geometric and electronic structures of Pt6Au bimetallic clusters.
  • To compare the stability and properties of Pt6Au clusters with Pt7 clusters.
  • To understand the effect of gold doping on platinum cluster chemical activity and selectivity.

Main Methods:

  • Employed Density Functional Theory (DFT) with the generalized gradient approximation (BPW91) for exchange-correlation.
  • Utilized relativistic 19-electron Los Alamos National Laboratory effective core pseudopotentials and basis sets (3s3p2d).

Related Experiment Videos

  • Systematically explored 38 conformations for the Pt6Au cluster.

    • Main Results:

    • Identified the most stable Pt6Au conformation as a sextet with a trigonal bipyramid structure, featuring an edge- and face-capped gold atom.
    • Pt6Au clusters generally favor three-dimensional geometries and high spin electronic states with multireference character.
    • Gold doping in platinum clusters has a less significant electronic impact than platinum doping in gold clusters but reduces overall chemical activity, enhancing chemoselectivity.

    Conclusions:

    • The study elucidates the structural preferences and electronic characteristics of Pt6Au bimetallic clusters.
    • Gold doping in Pt clusters tunes their catalytic properties, specifically enhancing chemoselectivity.
    • These findings contribute to the rational design of Pt-Au catalysts for specific gas-phase reactions.