Xie Kefeng, Hao Wei, Xu Kai, Xu Shengyuan, Lin Jun-Bing, Wei Zheng, Zhang Junping
School of Chemistry and Chemical Engineering, Lanzhou Jiaotong University, Lanzhou 730070, China.
School of Chemistry and Chemical Engineering, Lanzhou Jiaotong University, Lanzhou 730070, China; China Oilfield Services Limited, Tianjin 300459, China.
Ultrason Sonochem. 2023 Oct;99:106543. doi: 10.1016/j.ultsonch.2023.106543. Epub 2023 Jul 29.
Bismuth oxychloride (BiOCl) has a unique layered structure and uneven charge distribution, resulting in an internal electric field under polarization, which promotes the efficient separation and migration of photogenerated carriers. BiOCl could be a candidate for sonophotocatalysts. However, the low utilization of visible light limits the application of BiOCl in photocatalysts. In this study, the photocatalytic performance of rare earth element (Nd, Sm, Eu, Er and Er)-doped BiOCl was studied by density functional theory (DFT) and experimentally to screen high-performance catalysts. The band structure, density of states, and optical properties were calculated by the DFT method to predict the photocatalytic activity of rare earth-doped BiOCl. The built-in electric field formed in Eu-doped BiOCl inhibiting electron and hole recombination can be observed. Subsequently, the activity of the photocatalyst and sonophotocatalysts was evaluated. The results show that the photocatalytic and sonophotocatalytic activity of Eu-doped BiOCl is improved, which is consistent with the theoretical prediction. Combining theoretical calculations with experiments, the sonophotocatalytic activity of Eu-doped BiOCl is enhanced, mainly due to the synergistic effect of inhibiting carrier recombination, and expansion to the visible light absorption region.
氯氧化铋（BiOCl）具有独特的层状结构和不均匀的电荷分布，在极化作用下会产生内电场，这促进了光生载流子的有效分离和迁移。BiOCl可能是一种声光催化剂的候选材料。然而，可见光利用率低限制了BiOCl在光催化剂中的应用。在本研究中，通过密度泛函理论（DFT）并结合实验研究了稀土元素（Nd、Sm、Eu、Er和Yb）掺杂的BiOCl的光催化性能，以筛选出高性能催化剂。采用DFT方法计算了能带结构、态密度和光学性质，以预测稀土掺杂BiOCl的光催化活性。可以观察到在Eu掺杂的BiOCl中形成的内电场抑制了电子和空穴的复合。随后，评估了光催化剂和声光催化剂的活性。结果表明，Eu掺杂的BiOCl的光催化和声光催化活性得到了提高，这与理论预测一致。将理论计算与实验相结合，Eu掺杂的BiOCl的声光催化活性增强，主要是由于抑制载流子复合以及扩展到可见光吸收区域的协同效应。
