Keto-enol tautomerism as dynamic electron/hole traps promote charge carrier separation for hydrogen peroxide photosynthesis

Fang Ma, Tao Gao, Xiaodong Sun, Chunqiu Han, Yongye Wang, Anqiang Jiang, Ying Zhou, Guijie Liang, Huiqing Wang, Li Wang, Binbin Jia, Yingping Huang, Hongwei Huang, Xin Ying Kong, Hui Li, Niu Huang (), Tianyi Ma () and Liqun Ye ()
Additional contact information
Fang Ma: China Three Gorges University
Tao Gao: China Three Gorges University
Xiaodong Sun: Liaoning University
Chunqiu Han: China Three Gorges University
Yongye Wang: China Three Gorges University
Anqiang Jiang: Southwest Petroleum University
Ying Zhou: Southwest Petroleum University
Guijie Liang: Hubei University of Arts and Science
Huiqing Wang: China Three Gorges University
Li Wang: China Three Gorges University
Binbin Jia: China Three Gorges University
Yingping Huang: China Three Gorges University
Hongwei Huang: China University of Geosciences
Xin Ying Kong: Nanyang Technological University
Hui Li: RMIT University
Niu Huang: China Three Gorges University
Tianyi Ma: RMIT University
Liqun Ye: China Three Gorges University

Nature Communications, 2025, vol. 16, issue 1, 1-16

Abstract: Abstract Covalent organic frameworks (COFs) are promising photocatalysts for H2O2 photosynthesis, but charge carrier separation remains a critical challenge. Donor-acceptor COFs enhance charge separation, but the slow kinetics of water oxidation and oxygen reduction reactions lead to carrier accumulation, thereby decreasing efficiency. Here, we report T-C type COFs (T = trap units, C = catalytic units), demonstrating that units with keto-enol tautomerism can serve as dynamic electron/hole traps (T) to mitigate Coulomb forces. This design effectively facilitates swift charge transfer and extends carrier lifetimes, thereby enhancing reactions at the C units. Imine COFs derived from 2,4,6-trihydroxybenzaldehyde (Tp) outperform those based on 1,3,5-benzenetricarboxaldehyde due to tautomerization. The optimal Tp COF (TpBpy) achieves an H2O2 generation rate of 37.9 μmol h⁻¹ (or 8350 μmol h⁻¹ g⁻¹) under simulated light, and a solar-to-chemical conversion efficiency of 0.038% in a flow reactor under natural sunlight. This work provides molecular design strategies and standard criteria for efficient H2O2 photocatalysts.

Date: 2025
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DOI: 10.1038/s41467-025-62286-9

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