O₂ activation by subnanometer Re-Pt clusters supported on TiO₂(110): exploring adsorption sites

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.