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Related Experiment Videos

Binary clusters AuPt and Au6Pt: structure and reactivity within density functional theory.

Wei Quan Tian1, Maofa Ge, Fenglong Gu

  • 1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China. wqtian@cube.kyushu-u.ac.jp

The Journal of Physical Chemistry. A
|May 12, 2006
PubMed
Summary

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This study reveals that platinum (Pt) is the reactive site in gold-platinum (AuPt) bimetallic clusters. Doping platinum into gold enhances regioselectivity, with platinum acting as an electron donor.

Area of Science:

  • Computational chemistry
  • Materials science
  • Surface science

Background:

  • Bimetallic clusters are crucial in catalysis due to their unique electronic and structural properties.
  • Understanding the interplay between gold (Au) and platinum (Pt) in clusters is vital for designing advanced catalytic materials.
  • Density Functional Theory (DFT) provides a powerful framework for investigating cluster structures and reactivity.

Purpose of the Study:

  • To investigate the structural and reactivity properties of AuPt and Au(6)Pt bimetallic clusters using DFT.
  • To analyze the electronic structure and bonding characteristics of these clusters.
  • To explore the adsorption behavior of O(2) and CO on the bimetallic surfaces.

Main Methods:

  • Employed Density Functional Theory (DFT) with the General Gradient Approximation (GGA) for exchange-correlation functional.

Related Experiment Videos

  • Calculated structural parameters, bond strengths, and electronic properties of AuPt and Au(6)Pt clusters.
  • Simulated adsorption of O(2) and CO molecules on the cluster surfaces to determine binding affinities and preferred sites.

    • Main Results:

    • The Pt atom is identified as the primary reactive center in both AuPt and AuPt(+) clusters.
    • AuPt(+) exhibits greater stability than AuPt. Au(6)Pt favors low multiplicity electronic states, with the most stable conformation being a quasi-planar hexagonal singlet structure.
    • Platinum doping enhances the chemical regioselectivity of gold clusters, with Pt acting as an electron donor and Au as an acceptor. O(2) adsorbs preferentially on Au sites, while CO binds strongly to Pt sites. Adsorption of O(2) and CO is stronger on AuPt than on Au(6)Pt, with CO showing significantly stronger adsorption on AuPt.

    Conclusions:

    • The electronic structure and reactivity of AuPt and Au(6)Pt clusters are significantly influenced by the presence and position of the Pt atom.
    • The enhanced chemical regioselectivity and tunable adsorption properties make these bimetallic clusters promising candidates for catalytic applications.
    • CO adsorption on Pt atoms can induce geometric modifications in AuPt clusters, highlighting the dynamic nature of catalytic interactions.