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2D-3D structural transition in sub-nanometer PtN clusters supported on CeO2(111)
Lauro Oliver Paz-Borbón1, Andres López-Martínez1, Ignacio L Garzón1
1Instituto de Física, Universidad Nacional Autónoma de México, Apdo. Postal 20-364, 01000 México, D.F., Mexico. oliver_paz@fisica.unam.mx.
Physical Chemistry Chemical Physics : PCCP
|June 30, 2017
Summary
Sub-nanometer platinum clusters on ceria supports transition from 2D to 3D structures as they grow. This is driven by a balance between platinum-oxygen bonds and platinum-platinum bonds, influenced by ceria
Area of Science:
- Heterogeneous catalysis
- Materials science
- Surface science
Background:
- Transition metal nanoparticles on oxide supports are crucial heterogeneous catalysts.
- Platinum clusters on ceria are vital for automotive catalysis.
- Understanding sub-nanometer cluster structure and stability is key for technological advancement.
Purpose of the Study:
- To systematically investigate the structural evolution of sub-nanometer platinum clusters (PtN, N=1-10) on a ceria support (CeO2(111)).
- To elucidate the factors governing the geometric structure and stability of these supported clusters.
- To explore the electronic interactions between platinum clusters and the ceria support.
Main Methods:
- Utilized Density Functional Theory (DFT) calculations.
- Employed a global optimization methodology to identify low-energy cluster structures.
- Analyzed charge transfer mechanisms between platinum and ceria.
Main Results:
- Identified a transition from 2D planar structures to 3D configurations for platinum clusters larger than Pt8.
- Demonstrated that the structural transition is governed by the competition between Pt-O and Pt-Pt bonding.
- Revealed a two-way charge transfer mechanism involving platinum oxidation and cerium reduction (Ce4+ to Ce3+).
Conclusions:
- The ceria support actively influences the structural and chemical properties of sub-nanometer platinum clusters.
- The reducibility of the ceria support plays a critical role in anchoring and stabilizing the platinum clusters.
- Computational insights provide a foundation for designing advanced catalytic materials.
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