Degree of rate control approach to computational catalyst screening

[Display omitted] •Fast and intuitive new method for computational catalyst screening introduced.•Uses only the energies of the few species with the highest degrees of rate control.•Rate predictions for methane steam reforming compared to Nørskov–Bligaard method.•More accurate when metals similar to...

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Veröffentlicht in:Journal of catalysis 2015-10, Vol.330 (C), p.197-207
Hauptverfasser: Wolcott, Christopher A., Medford, Andrew J., Studt, Felix, Campbell, Charles T.
Format: Artikel
Sprache:eng
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Zusammenfassung:[Display omitted] •Fast and intuitive new method for computational catalyst screening introduced.•Uses only the energies of the few species with the highest degrees of rate control.•Rate predictions for methane steam reforming compared to Nørskov–Bligaard method.•More accurate when metals similar to reference, less accurate if very different.•Computationally faster than Nørskov–Bligaard method if screening
ISSN:0021-9517
1090-2694
DOI:10.1016/j.jcat.2015.07.015