Ground-state charge transfer in single-molecule junctions covalent organic frameworks for boosting photocatalytic hydrogen evolution

Rongchen Shen, Can Huang, Lei Hao, Guijie Liang (), Peng Zhang (), Qiang Yue () and Xin Li ()
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Rongchen Shen: South China Agricultural University
Can Huang: South China Agricultural University
Lei Hao: South China Agricultural University
Guijie Liang: Hubei University of Arts and Science
Peng Zhang: Zhengzhou University
Qiang Yue: Shaoguan University
Xin Li: South China Agricultural University

Nature Communications, 2025, vol. 16, issue 1, 1-10

Abstract: Abstract Ground-state charge transfer plays a vital role in improving the photocatalytic performance of D-A type covalent organic frameworks. However, limited studies have explored the modulation of photocatalytic performance in COFs-based photocatalysts through ground-state charge transfer. Here we show the formation of extremely intense ground-state charge transfer via a unique covalent bonding approach. We transform three-dimensional stacked COF-based S-scheme heterojunctions (FOOCOF-PDIU) into co-planar single-molecule junctions (FOOCOF-PDI). This co-planar single-molecule junction structure exhibits strong ground-state charge transfer compared to the traditional randomly stacked heterojunctions and individual COFs. Ground-state charge transfer induces charge redistribution and dipole moment formation, which enhances the built-in electric field intensity in single-molecule junctions. This enhanced built-in electric field promotes exciton dissociation and charge separation, resulting in improved photocatalytic efficiency. Therefore, a stable molecule-decorated COF with broad light absorption has been successfully obtained, whose hydrogen evolution rate can reach 265 mmol g−1 h−1. This work opens an avenue for exploiting photocatalytic mechanisms in COFs based on ground-state charge transfer effects.

Date: 2025
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DOI: 10.1038/s41467-025-57662-4

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