Understanding piezocatalysis of barium titanate in solution from quantum-continuum-electrochemical theory
Abstract Piezocatalysis has shown great potential in non-invasive medical treatment and pollutant removal. Since piezocatalysis usually occurs in solution, capturing the effect of the solution is essential in mechanistic study. However, conventional theoretical methods cannot handle the interaction...
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| Format: | Article |
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Nature Portfolio
2025-08-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01746-8 |
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| author | Xiangyu Zhu Cheng Zhan Erjun Kan |
| author_facet | Xiangyu Zhu Cheng Zhan Erjun Kan |
| author_sort | Xiangyu Zhu |
| collection | DOAJ |
| description | Abstract Piezocatalysis has shown great potential in non-invasive medical treatment and pollutant removal. Since piezocatalysis usually occurs in solution, capturing the effect of the solution is essential in mechanistic study. However, conventional theoretical methods cannot handle the interaction between the solution and the piezocatalysts, which leads to a huge discrepancy between the simulated scenarios and the actual working condition of piezocatalysis. Here, we first propose the quantum-continuum-electrochemical (QCE) method to elucidate the general mechanism of piezocatalysis in solution. Taking barium titanate (BaTiO3, BTO) as an example, our QCE method can directly calculate the redox potential of the piezocatalyst and quantitatively predict of how material and solution properties modulate piezocatalytic activity. Our work provides a brand-new theoretical framework to dissect the piezocatalysis in solution, which not only advances the mechanistic understanding of piezocatalysis but also brings guidance to the experimental design of piezocatalysts for non-invasive medical treatment. |
| format | Article |
| id | doaj-art-feca77bc16bd42e3ab2eaddab40b0772 |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-feca77bc16bd42e3ab2eaddab40b07722025-08-20T03:46:23ZengNature Portfolionpj Computational Materials2057-39602025-08-011111910.1038/s41524-025-01746-8Understanding piezocatalysis of barium titanate in solution from quantum-continuum-electrochemical theoryXiangyu Zhu0Cheng Zhan1Erjun Kan2MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Nanjing University of Science and TechnologyMIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Nanjing University of Science and TechnologyMIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing, Nanjing University of Science and TechnologyAbstract Piezocatalysis has shown great potential in non-invasive medical treatment and pollutant removal. Since piezocatalysis usually occurs in solution, capturing the effect of the solution is essential in mechanistic study. However, conventional theoretical methods cannot handle the interaction between the solution and the piezocatalysts, which leads to a huge discrepancy between the simulated scenarios and the actual working condition of piezocatalysis. Here, we first propose the quantum-continuum-electrochemical (QCE) method to elucidate the general mechanism of piezocatalysis in solution. Taking barium titanate (BaTiO3, BTO) as an example, our QCE method can directly calculate the redox potential of the piezocatalyst and quantitatively predict of how material and solution properties modulate piezocatalytic activity. Our work provides a brand-new theoretical framework to dissect the piezocatalysis in solution, which not only advances the mechanistic understanding of piezocatalysis but also brings guidance to the experimental design of piezocatalysts for non-invasive medical treatment.https://doi.org/10.1038/s41524-025-01746-8 |
| spellingShingle | Xiangyu Zhu Cheng Zhan Erjun Kan Understanding piezocatalysis of barium titanate in solution from quantum-continuum-electrochemical theory npj Computational Materials |
| title | Understanding piezocatalysis of barium titanate in solution from quantum-continuum-electrochemical theory |
| title_full | Understanding piezocatalysis of barium titanate in solution from quantum-continuum-electrochemical theory |
| title_fullStr | Understanding piezocatalysis of barium titanate in solution from quantum-continuum-electrochemical theory |
| title_full_unstemmed | Understanding piezocatalysis of barium titanate in solution from quantum-continuum-electrochemical theory |
| title_short | Understanding piezocatalysis of barium titanate in solution from quantum-continuum-electrochemical theory |
| title_sort | understanding piezocatalysis of barium titanate in solution from quantum continuum electrochemical theory |
| url | https://doi.org/10.1038/s41524-025-01746-8 |
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