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...

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Detalles Bibliográficos
Autores principales: Okazawa, Kazuki, Tsuji, Yuta, Kurino, Keita, Yoshida, Masataka, Amamoto, Yoshifumi, Yoshizawa, Kazunari
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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