Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Single-atom metal alloys attract considerable interest as alternative metal hydrogenation catalysts. Here the authors combine first-principles calculations with compressed-sensing data-analytics approaches to develop stability and activity’s descriptors for screening single atom alloy catalysts.

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Autores principales: Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang, Aliaksei Mazheika, Yi Gao, Sergey V. Levchenko
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
Science
Q
Acceso en línea:https://doaj.org/article/b5dcafa2859e4f91abb8326a4843f7c3
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