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Sub-nanometer Rhenium-Platinum (Re-Pt) clusters on TiO2 efficiently activate oxygen (O2) through charge transfer, facilitating O2 dissociation on the clusters and at the metal-support interface. This reactivity suggests Re-Pt clusters may be prone to oxidation.

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Area of Science:

  • Surface Science
  • Catalysis
  • Computational Chemistry

Background:

  • Oxygen activation by sub-nanometer metal clusters is crucial for oxidation processes.
  • Understanding single-cluster catalyst reactivity is key to designing efficient catalysts.

Purpose of the Study:

  • To investigate the adsorption and dissociation of oxygen on Re-Pt clusters supported on TiO2.
  • To elucidate the role of metal clusters and metal-support interactions in O2 activation.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Adsorption energies and dissociation barriers for O2 on Re-Pt/TiO2 systems were computed.

Main Results:

  • Re-Pt clusters exhibit strong adhesion to the TiO2 support, primarily through Re atoms.
  • Oxygen molecules adsorb strongly on Re-Pt clusters, with activation via charge transfer.
  • O2 dissociation on Re-Pt clusters is exothermic with low barriers, indicating susceptibility to oxidation.
  • O2 activation also occurs at the metal-support interface, involving polarons.

Conclusions:

  • Sub-nanometer Re-Pt clusters on TiO2 are effective in activating and dissociating O2.
  • The metal cluster and metal-support interface play significant roles in O2 reactivity.
  • These findings offer insights into the oxidation behavior of supported bimetallic clusters.