Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)

Automatic mechanism generation is used to determine mechanisms for the CO2 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 gas-phase products...

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Veröffentlicht in:	JACS Au Jg. 1; H. 10; S. 1656 - 1673
Hauptverfasser:	Kreitz, Bjarne, Sargsyan, Khachik, Blöndal, Katrín, Mazeau, Emily J, West, Richard H, Wehinger, Gregor D, Turek, Thomas, Goldsmith, C. Franklin
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States American Chemical Society 25.10.2021 ACS Publications
Schlagworte:	carbon dioxide global uncertainty analysis INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY methanation rate-based algorithm RMG carbon dioxide methanation global uncertainty analysis RMG rate-based algorithm
ISSN:	2691-3704, 2691-3704
Online-Zugang:	Volltext
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