Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional

The most widely used approach to predict catalytic activity is density functional theory, whose results however depend on the adopted exchange‐correlation functional. In this work, the role played by the functional in predicting the activity of single atom catalysts (SAC) in the hydrogen and oxygen...

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Veröffentlicht in:	Advanced theory and simulations 2023-10, Vol.6 (10)
Hauptverfasser:	Barlocco, Ilaria, Cipriano, Luis A., Di Liberto, Giovanni, Pacchioni, Gianfranco
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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