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...

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Detalles Bibliográficos
Autores principales: Han, Yulan, Xu, Jiayan, Xie, Wenbo, Wang, Zhuozheng, Hu, P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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