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Imperfections in Crystal Structure: Stoichiometric Point Defects

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Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...

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Subsurface Stabilization Of Interstitial Pt Atoms On Ceo2(111): Rethinking Single-atom Catalyst Architectures.

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Subsurface Stabilization Of Interstitial Pt Atoms On Ceo2(111): Rethinking Single-atom Catalyst Architectures.

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Subsurface Stabilization of Interstitial Pt Atoms on CeO₂(111): Rethinking Single-Atom Catalyst Architectures.

Shuang Chen¹, Zairan Yu¹, Junjun Wang²

¹Institut Für Funktionelle Grenzflächen (IFG), Karlsruher Institut für Technologie (KIT), Eggenstein-Leopoldshafen, Deutschland.

Angewandte Chemie (International Ed. in English)

|April 20, 2026

View abstract on PubMed

Summary

This summary is machine-generated.

Platinum single-atom catalysts on cerium oxide do not bind CO as expected. Instead, platinum atoms occupy subsurface sites, challenging current understanding of single-atom catalyst stabilization on reducible oxides.

Keywords:

IRRAS ceria density functional theory single‐atom catalysts surface chemistry

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Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

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Published on: June 9, 2023

Area of Science:

Materials Science
Surface Chemistry
Catalysis

Background:

Single-atom catalysts (SACs) maximize metal atom efficiency by dispersing them on supports.
Platinum on cerium oxide (Pt/CeO2) is a model SAC system where CO adsorption typically shows red-shifted modes.
This red-shift is attributed to platinum back-donation to CO.

Purpose of the Study:

To investigate the binding sites and behavior of platinum atoms on CeO2(111) surfaces.
To understand the unexpected lack of CO adsorption bands below 2140 cm-1 at low coverages.
To challenge the assumption of surface-bound single atoms in SACs.

Main Methods:

Polarization-resolved infrared (IR) spectroscopy on Pt-deposited CeO2(111) single-crystal surfaces.
Density Functional Theory (DFT) calculations to model platinum atom configurations and energetics.

Main Results:

No CO vibrational bands below 2140 cm-1 were observed at low Pt coverages.
DFT calculations confirmed Pt atoms occupy thermodynamically favored, buried interstitial sites.
These subsurface Pt sites are in an unusual oxidation state and inaccessible to CO.

Conclusions:

Single platinum atoms on CeO2(111) preferentially occupy subsurface interstitial sites at low coverages.
This challenges the conventional view of surface-bound active sites in SACs.
The findings necessitate a reevaluation of active site stabilization mechanisms on reducible oxide supports.