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Updated: Aug 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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.
Abstract:
Single-atom catalysts are prone to migration and aggregation in the presence of water, leading to a decrease in catalyst activity. How to transform the action of water from an inhibitor to a promoter is a major challenge faced by Pt single-atom catalysts. In this study, a distinctive single-atom nano-islands catalyst (Pt1@CeOx/SiO2) was designed to investigate the effect of introducing nano-islands on the catalytic and water-resistant performance of Pt single-atom catalysts. It was found that platinum single atoms were confined on CeOx nanoclusters, effectively suppressing their migration and aggregation during the reaction. Notably, the Pt1@CeOx/SiO2 catalyst exhibited significant low-temperature activity, thermal stability, and water resistance. Compared with the other catalysts, the strong interaction between Pt and CeOx nano-islands over the Pt1@CeOx/SiO2 catalyst not only stabilized the Pt single atoms but also promoted the generation of abundant active species (Ptδ+ and Ce3+ species), active oxygen species, and weak acid sites during the reaction, thereby exhibiting a "dynamic optimization" phenomenon. More importantly, in humid conditions, the nano-islands effectively reduce the adsorption capacity for H2O while facilitating the activation of H2O and O2, leading to the generation of more active oxygen species (*O, *OH, and *OOH). This work clarifies the mechanism of nano-islands on catalytic performance, providing a well-defined insight for designing efficient, stable, and water-resistant noble metal based single-atom catalysts.
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