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Updated: Aug 16, 2026
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
A complementary descriptor for elucidating selective PMS activation by iron single-atom catalysts with tunable
Yifei Wang1, Xuedi Sun1, Hao Wang1
1National Engineering Laboratory for Advanced Municipal Wastewater Treatment and Reuse Technology, Key Laboratory of Beijing for Water Quality Science and Water Environment Recovery Engineering, Beijing University of Technology, Beijing 100124, China.
Science Advances
|August 14, 2026
Summary
Researchers developed iron single-atom catalysts (FeSACs) with tunable structures to improve selective oxidant generation in advanced oxidation processes. A new descriptor accurately predicts catalyst performance for cleaner water.
Area of Science:
- Catalysis
- Materials Science
- Environmental Chemistry
Background:
- Advanced oxidation processes (AOPs) aim for selective oxidant generation using single-atom catalysts (SACs) for environmental remediation.
- Controlling atomic-level morphology and understanding structure-activity relationships in SACs are crucial for designing efficient catalysts.
Purpose of the Study:
- To develop a library of iron single-atom catalysts (FeSACs) with precisely controlled interatomic distances.
- To investigate the independent effects of electronic and geometric properties on catalytic selectivity in peroxymonosulfate (PMS) activation.
- To establish a predictive framework for rational SAC design based on integrated electronic and geometric descriptors.
Main Methods:
- Synthesized a series of FeSACs with tunable interatomic distances (2.6–10.5 Å).
- Developed a complementary descriptor (CD) integrating electronic (IEE) and geometric (IGE) effect indices.
- Evaluated the performance of FeSACs in selective PMS activation for singlet oxygen (1O2) generation and pollutant degradation.
Main Results:
- The synthesized FeSAC library enabled independent investigation of electronic and geometric effects.
- The proposed CD framework showed a strong correlation with 1O2 production efficiency.
- Optimized FeSAC5.0 achieved 94.2% 1O2 selectivity and near-complete degradation of micropollutants.
Conclusions:
- The developed CD provides a universal strategy for designing high-performance SACs by considering both electronic and geometric factors.
- This approach facilitates rational material design for selective oxidant generation in AOPs, leading to improved environmental remediation.
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