四角- BiVO4:在水分裂应用中形成连贯的II型异构结构的更好的多态体
Rashmi1, Md Majid2, Sri Sivakumar1,3,4,5
1Materials Science Programme, Indian Institute of Technology, Kanpur, Uttar Pradesh, 208016, India. srisiva@iitk.ac.in.
Physical chemistry chemical physics : PCCP
|October 9, 2023
概括
尽管活性较低,但四角形- (t-z) 斯木瓦纳酸盐 (BiVO4) 多态是创建II型异构结构的理想选择. 它的高对称性促进了连贯的接口,以便在光催化过程中有效地进行电子孔分离.
科学领域:
- 材料科学 材料科学 材料科学
- 光催化作用的光催化
- 表面科学是一门学科.
背景情况:
- 单临床-石 (m-s) BiVO4多态表现出高的光催化活性,而四角形- (t-z) 多态表现出较低的活性,可能是由于更宽的带间隙.
- t-z多态的高晶体对称性有利于形成连贯的II型接口,对于高效的电子孔对分离至关重要.
- 制备t-z BiVO4通常比m-s多态更简单,涉及较温和的条件,如较低的温度和适度的pH值.
研究的目的:
- 使用t-z BiVO4多态结构设计连贯的II型异构结构.
- 通过将t-z BiVO4与各种半导体 (ZnO,TiO2,CdSe,ZnS) 结合来研究同材料和异材料接口的形成.
- 根据带隙,带边位置和格子不合适应变的情况来选潜在的接口.
主要方法:
- 带间隙,带边位置和格子不合适应变的计算选,以形成异构结构.
- 约束的应用包括转换对称性,原子位置,晶格不匹配和键的互补性.
- 在t-z BiVO4多态的低指数表面的方面工程.
主要成果:
- 总共有212个潜在的II型接口被确定,基于带边对齐.
- 在施加结构和化学约束后,该数量减少到17个连贯接口,格子不适应应变量在1.55%至28.5%之间.
- 与其他BiVO4组合相比,t-z多态表现出更高的形成连贯接口的倾向 (共168个中的4个),而不是其他BiVO4组合 (共67个中的1个).
结论:
- 由于其高晶体对称性,t-z BiVO4多态是构建连贯的II型异构结构的有希望的候选者.
- 基于t-z的工程异构结构提供了增强的电子孔分离,有利于光电化学 (PEC) 和光催化 (PC) 应用.
- 面向工程和精心选择材料是优化基于BiVO4的光催化系统性能的关键.
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