Prediction of Transition-State Energies of Hydrodeoxygenation Reactions on Transition-Metal Surfaces Based on Machine Learning

Computational catalyst discovery involves identification of a meaningful model and suitable descriptors that determine the catalyst properties. We study the impact of combining various descriptors (e.g., reaction energies, metal descriptors, and bond counts) for modeling transition-state energies (T...

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Veröffentlicht in:	Journal of physical chemistry. C 2019-12, Vol.123 (49), p.29804-29810
Hauptverfasser:	Abdelfatah, Kareem, Yang, Wenqiang, Vijay Solomon, Rajadurai, Rajbanshi, Biplab, Chowdhury, Asif, Zare, Mehdi, Kundu, Subrata Kumar, Yonge, Adam, Heyden, Andreas, Terejanu, Gabriel
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Chemical reactions Energy Free energy INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Metals
Online-Zugang:	Volltext
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