For the efficient harnessing of solar energy and mitigation of environmental pollution, the development and application of semiconductor photocatalysis technology is paramount. Herein, a novel SubPc-Br/CdS supramolecular array with an S-scheme heterojunction was synthesized through the intermolecular π-stacked self-assembly of subphthalocyanine (SubPc-Br) and nanometer cadmium sulfide (CdS). This self-assembly system features a highly structured architecture and excellent stability. Experiments and ground-state differential charge calculations demonstrate that SubPc-Br and CdS form a built-in electric field during the self-assembly process, a critical factor in promoting the dissociation of electrons and holes. Additionally, this study utilized time-dependent density functional theory (TDDFT) to simulate the dynamic adsorption behavior of excited oxygen molecules on the SubPc-Br/CdS interface for the first time. The analysis of molecular charge differential density under different excited states proved that the addition of SubPc-Br molecules not only improves the photocorrosion resistance of CdS in an O₂ adsorption environment but also enhances the production of advanced reactive oxygen species under the synergistic action of h⁺ and ·O₂^–. When subjected to visible light, the degradation efficiency of minocycline (MC) achieved 96.8% within 60 min and maintained 80.3% after 5 cycles. In summary, this study highlights the feasibility of creating advanced S-scheme heterojunction photocatalysts through the strategic incorporation of organic supramolecules with semiconductor catalysts.

中文翻译：

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开创性的 SubPc-Br/CdS 型异质结：通过增强自由基协同作用和减轻光腐蚀，实现卓越的光催化氧化


为了有效利用太阳能和减轻环境污染，半导体光催化技术的开发和应用至关重要。在此，通过亚酞菁 （SubPc-Br） 和纳米硫化镉 （CdS） 的分子间π叠自组装，合成了一种具有 S 型异质结的新型 SubPc-Br/CdS 超分子阵列。这种自组装系统具有高度结构化的架构和出色的稳定性。实验和基态差分电荷计算表明，SubPc-Br 和 CdS 在自组装过程中形成内置电场，这是促进电子和空穴解离的关键因素。此外，本研究利用时间依赖性密度泛函理论 （TDDFT） 首次模拟了激发氧分子在 SubPc-Br/CdS 界面上的动态吸附行为。对不同激发态下分子电荷差密度的分析证明，SubPc-Br 分子的加入不仅提高了 CdS 在 O₂ 吸附环境中的抗光腐蚀性能，而且在 h⁺ 和 ·O₂^–.在可见光照射下，米诺环素 （MC） 在 60 min 内降解效率达到 96.8%，循环 5 次后保持 80.3%。总之，本研究强调了通过将有机超分子与半导体催化剂战略性结合来创造先进的 S 型异质结光催化剂的可行性。