Publication date: 17th February 2025
Photocatalytic water splitting offers a clean and sustainable approach to hydrogen production. However, achieving overall water splitting remains a significant challenge due to the sluggish kinetics of the oxygen evolution reaction (OER), which requires a high overpotential. Covalent organic frameworks (COFs) have emerged as potential metal-free photocatalysts, offering excellent structural tunability, broad visible-light absorption, and high surface area for maximum adsorption sites. In this work, we designed five donor-acceptor COFs by using BTT as knot and different amine-based linkers, systematically modulating N atom configuration and position. Through First Principles Calculation, we investigated the structural, electronic and free energy mechanisms to understand the role of N-site in bipyridine linker. Our finding unveils the water activation mechanism, where pyridine nitrogen undergoes protonation via a double-H₂O closed-ring hydrogen-bond adsorption model. This interaction introduces a synergistic N–C effect between the bipyridine nitrogen and ortho-carbon, making this site more favourable for water splitting by lowering the energy barrier and thereby promoting overall water splitting without cocatalyst and external bias. Moreover, this protonation also enhances the charge transfer and reduces the electron hole overlap which effectively suppressing electron-holes recombination, as confirmed by the exciton binding energy analysis. This effect further improves photocatalytic efficiency, making these COFs highly promising candidates bias-free photocatalytic water splitting.
The authors sincerely acknowledge ParamSeva for providing the high-performance computational facilities that were crucial for this research. We also express our gratitude to the University Grants Commission (UGC) for the financial support through the fellowship, which greatly facilitated this work.
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