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...

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Detalles Bibliográficos
Autores principales: Tsuji, Yuta, Yoshioka, Yuta, Okazawa, Kazuki, Yoshizawa, Kazunari
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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