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Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations
[Image: see text] Binary alloy catalysts have the potential to exhibit higher activity than monometallic catalysts in nitrogen activation reactions. However, owing to the multiple possible combinations of metal elements constituting binary alloys, an exhaustive search for the optimal combination is...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753506/ https://www.ncbi.nlm.nih.gov/pubmed/36530308 http://dx.doi.org/10.1021/acsomega.2c05988 |