奥里维里斯
光催化
带隙
等结构
钽酸盐
密度泛函理论
材料科学
载流子
光化学
化学
无机化学
计算化学
光电子学
催化作用
结晶学
铁电性
有机化学
晶体结构
电介质
作者
Jikun Chen,Yan Gu,Shishi Xu,Yunxiang Zhang,Zhe Zhang,Lin Shi,Zhichao Mu,Chenliang Zhou,Jiali Zhang,Qinfang Zhang
出处
期刊:Catalysts
[MDPI AG]
日期:2023-04-14
卷期号:13 (4): 751-751
被引量:7
标识
DOI:10.3390/catal13040751
摘要
Developing efficient photocatalyst for the photoreduction of CO2 and degradation of organic pollutants is an effective alternative to address increasingly serious energy problems and environmental pollution. Herein, the isostructural Sillén–Aurivillius oxyhalides, Bi7Fe2Ti2O17X (X = Cl, Br, and I; BFTOX), are fabricated for CO2 reduction and degradation of organic pollutants for the first time. Density functional theory (DFT) calculations show that the valence band maximum (VBM) of BFTOC and BFTOB is contributed by the dispersive 2p orbitals of O-atoms, providing the narrow band gap (Eg) and possibly the stability against self-decomposition deactivation. The photocatalytic activities of BFTOX are strongly affected by the halogens (Cl, Br, and I), namely, the BFTOCl sample displays outstanding activity improvement (3.74 μmol·g−1·h−1) for photocatalytic performance. This is mainly attributed to the high separation of charge carriers, small optical band gap, and extended optical absorption. This work focuses on affording a reference to develop efficient and stable photocatalysts from Sillén-Aurivillius layered oxyhalide materials.
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