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对于高级S-Scheme Bi₂WO₆/BiOI异质连接光催化剂的表面终端调制:一种混合密度功能研究

Hongwei Nie¹, Zuoyin Liu¹, Bo Kong¹

¹School of Physics and Astronomy, China West Normal University, Nanchong 637002, People's Republic of China.

|March 12, 2024

概括

调整 bismuth tungstate (Bi2WO6) 和 bismuth oxyiodide (BiOI) 异构的表面末端显著增强了光催化活性. 由于有效的电荷分离和光吸收,S模式Bi2WO6 (DL-O-Bi) /BiOI (I) 配置显示出卓越的性能.

科学领域:

材料科学材料科学材料科学
表面科学是一门学科.
光催化作用的光催化

背景情况:

异构结构的光催化活性高度依赖于接口特性和电子带对齐.
tungstate (Bi2WO6) 和 bismuth oxyiodide (BiOI) 是光催化有前途的半导体材料,但它们的异构结构需要精心设计.
Bi2WO6的 (001) 表面可以呈现多个终点 (DL-O-Bi,O-Bi,O-W),影响其与其他材料的相互作用.

研究的目的:

研究不同Bi2WO6 ((001) 表面终端对Bi2WO6/BiOI异构的光催化活性的影响.
通过混合功能计算,探索各种Bi2WO6/BiOI配置的电子结构和频段对齐.
为了确定最佳的异构结构设计,以提高光催化性能.

主要方法:

使用混合功能计算来建模和分析三种不同的Bi2WO6 / BioI异构结构:Bi2WO6 ((O-Bi) / BioI ((1I),Bi2WO6 ((DL-O-Bi) / BioI ((1I),以及Bi2WO6 ((O-W) / BioI ((1I).
检查了编制模型的带对齐 (II型,S型,I型) 和结合能.
电子结构与预测的光催化特性相关联,包括电荷载体分离,氧化能力和光吸收.

主要成果:

Bi2WO6 ((O-Bi) /BiOI ((1I) 显示了II型频段对齐,促进了光生成电荷载体的空间分离.
Bi2WO6 ((DL-O-Bi) /BiOI ((1I) 显示出最低的结合能量,形成具有优越光催化效率的S系异构结构.
Bi2WO6 ((O-W) /BiOI ((1I) 显示了I型带结构,这对于电荷载体分离来说不那么有效.

结论:

Bi2WO6表面的终结对Bi2WO6/BiOI异构结构的波段对齐和光催化活性产生了关键的影响.
通过改进的电荷分离和可见光吸收,S模式Bi2WO6 ((DL-O-Bi) /BiOI ((1I) 配置提供了增强的光催化性能.
精确控制晶体合成和生长条件以调节表面终端是优化光催化剂在各种异构结构中的有效性的可行策略.

关键词:

Bi2WO6/BiOI异构连接的异构连接不同的终止不同的终止.直接的 Z 计划.具有光催化活动的光催化活性.

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