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Updated: Apr 3, 2026
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In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions
Published on: June 16, 2014
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Does enhanced oxygen activation always facilitate CO oxidation on gold clusters?
Krishnakanta Mondal1, Arup Banerjee1,2, Alessandro Fortunelli3
1Homi Bhabha National Institute, Raja Ramanna Centre for Advanced Technology, Indore, 452013, India.
Journal of Computational Chemistry
|September 28, 2015
Summary
The bimetallic gold-platinum (Au19Pt) cluster
Area of Science:
- Computational Chemistry
- Materials Science
- Catalysis
Background:
- Subnanometer bimetallic clusters are promising catalysts.
- Understanding structure-activity relationships is crucial for catalyst design.
Purpose of the Study:
- Investigate the catalytic activity of Au19Pt clusters for CO oxidation.
- Compare two isomers: Pt at edge (Td-E) vs. facet (Td-S) site.
Main Methods:
- First-principles density functional theory (DFT) calculations.
- Analysis of reaction pathways and thermodynamic functions.
- Evaluation of O2 activation and CO adsorption energies.
Main Results:
- The Td-S isomer exhibits a lower reaction barrier (0.38 eV) than Td-E (0.70 eV).
- Td-E shows higher O2 activation but also stronger CO adsorption (2.06 eV vs. 1.68 eV).
- Strong CO adsorption on Td-E hinders catalytic activity.
Conclusions:
- Catalytic efficiency is not solely determined by O2 activation.
- Strong CO adsorption can negatively impact catalytic performance.
- Isomer-specific structural effects significantly influence Au-Pt cluster catalysis.
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