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Updated: Aug 16, 2026
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.
Abstract:
The activation of peroxymonosulfate (PMS) for selective oxidant generation in advanced oxidation process is a sought objective when using single-atom catalysts (SACs) over conventional nanomaterials. However, challenges in controlling atomic-level morphology and understanding the intricate interplay between electronic and geometric properties that affect catalytic selectivity hinder rational material design. To address this issue, we developed a library of iron single-atom catalysts (FeSACs) featuring tunable interatomic distances ranging from 2.6 to 10.5 angstroms, facilitating the independent investigation of electronic and geometric effects. We propose a complementary descriptor (CD) integrating electronic effect index (IEE) and geometric effect index (IGE) in a weighted predictive framework. The CD strongly correlates with singlet oxygen (1O2) production in selective PMS activation by the FeSAC series. Specifically, the optimized FeSAC5.0 delivers 94.2% 1O2 selectivity and nearly complete degradation of electron-rich micropollutants. This CD framework offers a universal strategy for the rational design of high-performance SACs grounded in electronic and geometric criteria.
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