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Photocatalysis Meets Piezoelectricity in a Type-I Oxygen Vacancy-Rich BaTiO3/BiOBr Heterojunction: Mechanism Insights from Characterizations to DFT Calculations
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2024-03-26 , DOI: 10.1021/acs.inorgchem.4c00378 Yan Xu 1 , Huan-Yan Xu 1 , Lian-Wei Shan 1 , Yue Liu 1 , Mao-Chang Cao 1 , Li-Guo Jin 1 , Li-Min Dong 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2024-03-26 , DOI: 10.1021/acs.inorgchem.4c00378 Yan Xu 1 , Huan-Yan Xu 1 , Lian-Wei Shan 1 , Yue Liu 1 , Mao-Chang Cao 1 , Li-Guo Jin 1 , Li-Min Dong 1
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It is a challenging task to design a piezoelectric photocatalyst with excellent performance under mechanical agitation instead of ultrasonic irradiation. Integrating vacancy defects into a heterojunction seems to be an effective strategy for synergistically increasing its piezo-photocatalytic performance. For this goal, a two-step hydrothermal method was adopted to architect a type-I oxygen-vacancy-rich BaTiO3/BiOBr heterojunction to surge the degradation of Rhodamine B (RhB) under the combined action of simulated sunlight irradiation and mechanical agitation. Various instrumental techniques demonstrated the formation of a BaTiO3/BiOBr heterojunction with high crystallinity. The existence of surface oxygen vacancies was confirmed by XPS and EPR tests. PFM results manifested that this heterojunction had excellent piezoelectric properties, with a piezoelectric response value of 30.31 pm V–1. Comparative experiments indicated that RhB degradation efficiency under piezo-photocatalysis over this heterojunction largely exceeded the total sum of those under piezocatalysis and photocatalysis. h+, ·O2–, and 1O2 were the dominant reactive species for RhB degradation. The improved separation efficiency of photogenerated charges was verified by electrochemical measurements. DFT calculations indicated that the polarization of BaTiO3 could affect the electronic band structure of BiOBr. This work will provide comprehensive insights into piezo-photocatalytic mechanism at a microcosmic level and help to develop new-styled piezoelectric photocatalysts.
中文翻译：
光催化与压电在 I 型氧空位富集的 BaTiO3/BiOBr 异质结中相遇：从表征到 DFT 计算的机制见解
设计一种在机械搅拌而不是超声波照射下具有优异性能的压电光催化剂是一项具有挑战性的任务。将空位缺陷集成到异质结中似乎是协同提高其压电光催化性能的有效策略。为此，采用两步水热法构建I型富氧空位BaTiO 3 /BiOBr异质结，在模拟阳光照射和机械搅拌的共同作用下加速罗丹明B（RhB）的降解。各种仪器技术证明了具有高结晶度的BaTiO 3 /BiOBr异质结的形成。通过XPS和EPR测试证实了表面氧空位的存在。 PFM结果表明该异质结具有优异的压电性能，压电响应值为30.31 pm V –1 。对比实验表明，该异质结在压电光催化下的RhB降解效率大大超过了压电催化和光催化下的总和。 h + 、·O 2 –和1 O 2是RhB 降解的主要反应物种。通过电化学测量验证了光生电荷分离效率的提高。 DFT计算表明BaTiO 3的极化会影响BiOBr的电子能带结构。这项工作将为微观层面上的压电光催化机理提供全面的见解，并有助于开发新型压电光催化剂。
更新日期：2024-03-26
中文翻译：
光催化与压电在 I 型氧空位富集的 BaTiO3/BiOBr 异质结中相遇：从表征到 DFT 计算的机制见解
设计一种在机械搅拌而不是超声波照射下具有优异性能的压电光催化剂是一项具有挑战性的任务。将空位缺陷集成到异质结中似乎是协同提高其压电光催化性能的有效策略。为此，采用两步水热法构建I型富氧空位BaTiO 3 /BiOBr异质结，在模拟阳光照射和机械搅拌的共同作用下加速罗丹明B（RhB）的降解。各种仪器技术证明了具有高结晶度的BaTiO 3 /BiOBr异质结的形成。通过XPS和EPR测试证实了表面氧空位的存在。 PFM结果表明该异质结具有优异的压电性能，压电响应值为30.31 pm V –1 。对比实验表明，该异质结在压电光催化下的RhB降解效率大大超过了压电催化和光催化下的总和。 h + 、·O 2 –和1 O 2是RhB 降解的主要反应物种。通过电化学测量验证了光生电荷分离效率的提高。 DFT计算表明BaTiO 3的极化会影响BiOBr的电子能带结构。这项工作将为微观层面上的压电光催化机理提供全面的见解，并有助于开发新型压电光催化剂。
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