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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Bibliographic Details

Published in:	JACS Au Vol. 1; no. 10; pp. 1656 - 1673
Main Authors:	Kreitz, Bjarne, Sargsyan, Khachik, Blöndal, Katrín, Mazeau, Emily J, West, Richard H, Wehinger, Gregor D, Turek, Thomas, Goldsmith, C. Franklin
Format:	Journal Article
Language:	English
Published:	United States American Chemical Society 25.10.2021 ACS Publications
Subjects:	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 Access:	Get full text
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