Hydrogenation is an effective approach to improve the performance of photocatalysts within defect engineering methods. The mechanism of hydrogenation and synergetic effects between hydrogen atoms and local electronic structures, however, remain unclear due to the limits of available photocatalytic systems and technical barriers to observation and measurement. Here, we utilize oxygen vacancies as residential sites to host hydrogen atoms in a layered bismuth oxychloride material containing defects. It is confirmed theoretically and experimentally that the hydrogen atoms interact with the vacancies and surrounding atoms, which promotes the separati30on and transfer processes of photo-generated carriers via the resulting band structure. The efficiency of catalytic activity and selectivity of defective bismuth oxychloride regarding nitric oxide oxidation has been improved. This work clearly reveals the role of hydrogen atoms in defective crystalline materials and provides a promising way to design catalytic materials with controllable defect engineering.

氢化是在缺陷工程方法中提高光催化剂性能的有效方法。然而，由于可用光催化系统的限制以及观察和测量的技术障碍，氢原子与局部电子结构之间的氢化和协同效应的机制仍不清楚。在这里，我们利用氧空位作为居住场所，在含有缺陷的层状氯氧化铋材料中承载氢原子。理论和实验证实，氢原子与空位和周围原子相互作用，通过由此产生的能带结构促进光生载流子的分离和转移过程。提高了缺陷型氯氧化铋对一氧化氮氧化的催化活性和选择性。这项工作清楚地揭示了氢原子在有缺陷的晶体材料中的作用，并为设计具有可控缺陷工程的催化材料提供了一种有前途的方法。