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Issue 1, 2020
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Atomically dispersed platinum on low index and stepped ceria surfaces: phase diagrams and stability analysis

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Abstract

Through the combination of density functional theory calculations and ab initio atomistic thermodynamics modeling, we demonstrate that atomically dispersed platinum species on ceria can adopt a range of local coordination configurations and oxidation states that depend on the surface structure and environmental conditions. Unsaturated oxygen atoms on ceria surfaces play the leading role in stabilization of PtOx species. Any mono-dispersed Pt0 species are thermodynamically unstable compared to bulk platinum, and oxidation of Pt0 to Pt2+ or Pt4+ is necessary to stabilize mono-dispersed platinum atoms. Reduction to Pt0 leads to sintering. Both Pt2+ and Pt4+ prefer to form the square-planar [PtO4] configuration. The two most stable Pt2+ species on the (223) and (112) surfaces are thermodynamically favorable between 300 and 1200 K. The most stable Pt4+ species on the (100) surface tends to desorb from the surface as gas phase above 950 K. The resulting phase diagrams of the atomically dispersed platinum in PtOx clusters on various ceria surfaces under a range of experimentally relevant conditions can be used to predict dynamic restructuring of atomically dispersed platinum catalysts and design new catalysts with engineered properties.

Graphical abstract: Atomically dispersed platinum on low index and stepped ceria surfaces: phase diagrams and stability analysis

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Article information


Submitted
07 Sep 2019
Accepted
07 Oct 2019
First published
07 Oct 2019

Phys. Chem. Chem. Phys., 2020,22, 28-38
Article type
Paper

Atomically dispersed platinum on low index and stepped ceria surfaces: phase diagrams and stability analysis

X. Wang, J. A. van Bokhoven and D. Palagin, Phys. Chem. Chem. Phys., 2020, 22, 28
DOI: 10.1039/C9CP04973H

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