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Exploring Metal Nanocluster Catalysts for Ammonia Synthesis Using Informatics Methods: A Concerted Effort of Bayesian Optimization, Swarm Intelligence, and First-Principles Computation
[Image: see text] This paper details the use of computational and informatics methods to design metal nanocluster catalysts for efficient ammonia synthesis. Three main problems are tackled: defining a measure of catalytic activity, choosing the best candidate from a large number of possibilities, an...
| 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/PMC10448644/ https://www.ncbi.nlm.nih.gov/pubmed/37636907 http://dx.doi.org/10.1021/acsomega.3c03456 |