Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO(2) Hydrogenation on Ni(111)

[Image: see text] Automatic mechanism generation is used to determine mechanisms for the CO(2) hydrogenation on Ni(111) in a two-stage process while considering the correlated uncertainty in DFT-based energetic parameters systematically. In a coarse stage, all the possible chemistry is explored with...

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Detalles Bibliográficos
Autores principales: Kreitz, Bjarne, Sargsyan, Khachik, Blöndal, Katrín, Mazeau, Emily J., West, Richard H., Wehinger, Gregor D., Turek, Thomas, Goldsmith, C. Franklin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8549061/
https://www.ncbi.nlm.nih.gov/pubmed/34723269
http://dx.doi.org/10.1021/jacsau.1c00276

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