Data‐Driven Accelerated Discovery Coupled with Precise Synthesis of Single‐Atom Catalysts for Robust and Efficient Water Purification

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Abstract The development of advanced catalysts frequently employs trial‐and‐error methods and is lack of highly controlled synthesis, resulting in unsatisfactory development efficiency and performance. Here we propose a data‐driven prediction coupled with precise synthesis strategy to accelerate the development of single‐atom catalysts (SACs) for efficient water purification. The data‐driven approach enables the rapid screening and prediction of high‐performance SACs from 43 metals‐N 4 structures comprising transition and main group metal elements, followed by validation and structural modulation for improved performance through a highly controllable hard‐template method. Impressively, a well‐designed Fe‐SAC with a high loading of Fe‐pyridine‐N 4 sites (~3.83 wt %) and highly mesoporous structure, exhibits ultra‐high decontamination performance (rate constant of 100.97 min −1 g −2 ), representing the best Fenton‐like activities for sulfonamide antibiotics to date. Furthermore, the optimized Fe‐SAC shows excellent robust environmental resistance and cyclic stability with almost 100 % degradation efficiency of sulfonamide antibiotics for 100‐h continuous operation. Density functional theory calculations reveal that Fe‐pyridine‐N 4 sites can reduce the energy barrier of intermediate O* formation, the rate‐determining step, resulting in highly selective generation of singlet oxygen. The integration of data‐driven method with precise synthesis strategy provides a novel paradigm for the rapid development of high‐performance catalysts for environmental field as well as other important fields including sustainable energy and catalysis.

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