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Effective degradation of doxycycline hydrochloride in simulated and real water by S-scheme heterojunction 2D/1D Bi4O5I2/In2O3 under visible light: DFT calculation, mechanism, degradation pathway and toxicity analysis
Applied Surface Science ( IF 6.3 ) Pub Date : 2023-09-05 , DOI: 10.1016/j.apsusc.2023.158407
Ziran Deng , Xinyu Zheng , Yongfu Guo

To effectively enhance the response to visible light, suppress the recombination of electron-hole pairs and enhance the degradation performance towards organic pollutants in water, a novel S-scheme heterojunction Bi4O5I2/In2O3 was synthesized by in situ solvothermal loading of Bi4O5I2 on the surface of In2O3, and employed to investigate its photocatalytic performance towards doxycycline hydrochloride. The prepared optimal photocatalyst Bi4O5I2/In2O3 shows excellent photo-degradation capability under visible light (94.1 %). The transfer pathway of photogenerated carriers in the Bi4O5I2/In2O3 heterojunction follows the S-scheme process, demonstrated by various characterizations and Density Functional Theory calculation. The internal electric field formed inside the Bi4O5I2/In2O3 S-scheme heterojunction impels the direct transmission of photogenerated carriers from the CB of In2O3 to the VB of Bi4O5I2, which produces the accumulation of e- and h+ on the CB of Bi4O5I2 and VB of In2O3, severally. Meanwhile, the formed internal electric field reduces the recombination rate of e-/h+. Superoxide and hydroxyl radicals contribute a major role. Degradation pathway was explored and toxicity evaluation of intermediates was also performed. The present results demonstrate that the construction of the Bi4O5I2/In2O3 heterojunction can be a feasible route to effectively degrade antibiotic under visible light irradiation.



中文翻译:

可见光下S型异质结2D/1D Bi4O5I2/In2O3有效降解模拟和真实水中的盐酸多西环素:DFT计算、机理、降解途径和毒性分析

为了有效增强对可见光的响应,抑制电子空穴对的复合,增强对水中有机污染物的降解性能,原位合成了一种新型S型异质结Bi 4 O 5 I 2 / In 2 O 3 Bi 4 O 5 I 2溶剂热负载在In 2 O 3表面,并用于研究其对盐酸多西环素的光催化性能。制备的最优光催化剂Bi 4 O 5 I 2 /In 2 O 3在可见光下表现出优异的光降解能力(94.1%)。通过各种表征和密度泛函理论计算证明, Bi 4 O 5 I 2 /In 2 O 3异质结中光生载流子的传输路径遵循S型过程。Bi 4 O 5 I 2 /In 2 O 3 S型异质结内部形成的内部电场促使光生载流子从In 2 O 3的CB直接传输到Bi 4 O 5 I 2的VB,分别在Bi 4 O 5 I 2的CB和In 2 O 3的VB上产生e -和h +的积累。同时,形成的内电场降低了e - /h +的复合率。超氧化物和羟基自由基发挥了主要作用。探索了降解途径并进行了中间体的毒性评价。目前的结果表明,Bi 4 O 5 I 2 /In 2 O 3的结构异质结可能是可见光照射下有效降解抗生素的可行途径。

更新日期:2023-09-05
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