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The Prospect of Single-Atom Catalysis Empowered by Designer Dynamics and Machine Intelligence
Jinxing Chen1, Jiali Li1,2, Xiao Hai3
1Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore.
Journal of the American Chemical Society
|November 25, 2025
Summary
Adaptive single-atom catalysts (SACs) show dynamic structural changes for enhanced catalytic activity and selectivity. These advanced materials offer improved stability and prevent metal leaching, driving sustainable chemical transformations.
Area of Science:
- Catalysis science and technology
- Materials science
- Nanotechnology
Background:
- Single-atom catalysts (SACs) offer precise active sites and high atom utilization.
- Their rigid supports limit dynamic adaptability compared to homogeneous catalysts.
- Recent advances reveal dynamic behaviors in SACs under reaction conditions.
Purpose of the Study:
- To highlight progress in adaptive SACs with dynamic and reversible properties.
- To provide molecular-level insights into SACs' structural and electronic evolution.
- To explore harnessing SAC dynamics for improved catalysis.
Main Methods:
- Review of in situ and operando characterization techniques.
- Analysis of molecular-level insights into catalyst dynamics.
- Discussion of computational modeling and machine intelligence approaches.
Main Results:
- Adaptive SACs exhibit dynamic local coordination environments.
- These dynamics enhance catalytic activity, selectivity, stability, and prevent metal leaching.
- Reversible structural and electronic property evolution is key to SAC performance.
Conclusions:
- Adaptive SACs represent a significant advancement in catalysis.
- Harnessing SAC dynamics is crucial for sustainable chemical transformations.
- Future design strategies involve molecular insights and automated platforms.
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