Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

Single atom catalysts (SACs) are promising in electrocatalysis but challenging to characterize. Here, the authors apply a recently developed quantum mechanical grand canonical potential kinetics method to predict reaction mechanisms and rates for CO2 reduction at different sites of graphene-supporte...

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Autores principales: Md Delowar Hossain, Yufeng Huang, Ted H. Yu, William A. Goddard III, Zhengtang Luo
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2020
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Acceso en línea:https://doaj.org/article/7f75fefc22db475a9d1426ce9fe0517a
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