光催化
密度泛函理论
兴奋剂
材料科学
可见光谱
载流子
电场
光电子学
铋
光化学
化学物理
催化作用
计算化学
化学
有机化学
物理
量子力学
冶金
作者
Kefeng Xie,Hao Wu,Kai Xu,Shengyuan Xu,Jun-Bing Lin,Wei Zheng,Junping Zhang
标识
DOI:10.1016/j.ultsonch.2023.106543
摘要
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.
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