2D/2D hBN/g-C₃N₄ nanocomposites with good photocatalytic activity have been successfully prepared, and fortunately defected 2D material heterojunction opens up new possibilities for high-efficiency photocatalysts. However, its photocatalytic performance and mechanism in splitting water have not been thoroughly explored. Herein, using the state-of-theart TDHF-HSE06 method, 2D/2D hBN/g-C₃N₄ nanocomposites with different defected types were discussed in detail, including C atoms doping and natural point vacancies. We demonstrate that the defect-induced Z-scheme vdW heterojunction is a key for excellent photocatalytic performance. Compared to perfect hBN/g-C₃N₄, the defected hBN/g-C₃N₄ heterojunctions have stronger interfacial interaction with more than 20 times of charge transfer. And it even has full visible-light response due to the suitable band gap width. More importantly, the Z-scheme band edge potentials have perfect redox capacity for water splitting at both PH = 0 and 7. The findings not only explain the existing experimental phenomena, but also provide new insights into the design of high-efficiency metal-free photocatalysts.

已经成功制备了具有良好光催化活性的2D / 2D hBN / gC ₃ N ₄纳米复合材料，幸运的是，缺陷的2D材料异质结为高效光催化剂开辟了新的可能性。然而，其光催化分解水的性能和机理尚未得到充分探索。在本文中，使用最新的TDHF-HSE06方法，详细讨论了具有不同缺陷类型的2D / 2D hBN / gC ₃ N ₄纳米复合材料，包括C原子掺杂和自然点空位。我们证明缺陷诱导的Z方案vdW异质结是出色的光催化性能的关键。与理想的hBN / gC ₃ N _4相比，缺陷的hBN / gC₃ N ₄异质结具有更强的界面相互作用，电荷转移超过20倍。由于合适的带隙宽度，它甚至具有完全的可见光响应。更重要的是，Z型谱带边缘电势在PH = 0和7时具有完美的氧化还原能力，可进行水分解。这些发现不仅可以解释现有的实验现象，而且还为高效无金属设计提供了新见识。光催化剂。