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Comprehensive Study of Oxygen Vacancies on the Catalytic Performance of ZnO for CO/H(2) Activation Using Machine Learning-Accelerated First-Principles Simulations
[Image: see text] Oxygen vacancies (OVs) play important roles on any oxide catalysts. In this work, using an investigation of the OV effects on ZnO(101̅0) for CO and H(2) activation as an example, we demonstrate, via machine learning potentials (MLPs), genetic algorithm (GA)-based global optimizatio...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10127212/ https://www.ncbi.nlm.nih.gov/pubmed/37123602 http://dx.doi.org/10.1021/acscatal.3c00658 |