Published in
Royal Society of Chemistry, Faraday Discussions, (229), p. 50-61, 2021
DOI: 10.1039/c9fd00122k
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Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces
Journal article published in 2020 by
Kunran Yang 
,
Bo Yang
,
Bo Yang
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Abstract
Using model reactions and employing a well-trained Bayesian error estimation functional with van der Waals correlation, we estimate the error of DFT calculation results statistically, and therefore predict the reliability of the hydrogenation mechanisms identified.