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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Constructing a Stable Single-Atom Pt Catalyst on CeO2 Nano-Islands To Enhance Water Resistance and Catalysis
Siyi Ma1,2, Fang Dong1, Shixing Wu1,2
1National Engineering Research Center for Fine Petrochemical Intermediates, and State Key Laboratory of Low Carbon Catalysis and Carbon Dioxide Utilization, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou730000, China.
ACS Applied Materials & Interfaces
|August 13, 2026
Summary
Introducing nano-islands to platinum single-atom catalysts (Pt1@CeOx/SiO2) enhances their stability and water resistance. This design transforms water from an inhibitor into a promoter, boosting catalytic activity under humid conditions.
Area of Science:
- Materials Science
- Catalysis
- Nanotechnology
Background:
- Single-atom catalysts (SACs) face challenges with atom migration and aggregation in water, reducing activity.
- Platinum SACs are particularly susceptible, hindering their application in aqueous environments.
- Transforming water's role from inhibitor to promoter is crucial for Pt SACs.
Purpose of the Study:
- To design and investigate a novel single-atom nano-islands catalyst (Pt1@CeOx/SiO2).
- To evaluate the impact of nano-islands on the catalytic and water-resistant performance of Pt SACs.
- To elucidate the mechanism by which nano-islands enhance stability and activity in humid conditions.
Main Methods:
- Synthesis of a Pt1@CeOx/SiO2 catalyst featuring platinum single atoms confined on CeOx nanoclusters.
- Evaluation of catalytic activity, thermal stability, and water resistance under reaction conditions.
- Spectroscopic and in-situ analysis to understand the interaction between Pt, CeOx, and water.
Main Results:
- Platinum single atoms were successfully confined on CeOx nanoclusters, preventing migration and aggregation.
- The Pt1@CeOx/SiO2 catalyst demonstrated superior low-temperature activity, thermal stability, and water resistance.
- A strong Pt-CeOx interaction promoted active species (Ptδ+, Ce3+, active oxygen) and weak acid sites, leading to dynamic optimization.
- Nano-islands reduced H2O adsorption while facilitating H2O and O2 activation in humid conditions, generating more active oxygen species.
Conclusions:
- Nano-islands effectively stabilize Pt single atoms and enhance catalytic performance.
- The Pt1@CeOx/SiO2 catalyst exhibits exceptional stability and activity, even in humid environments.
- This study provides insights into designing robust, water-resistant noble metal SACs using nano-island strategies.
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