Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: Step sites do not always enhance the overall reactivity

[Display omitted] •A first-principles kinetic Monte Carlo study of the water gas shift reaction on Cu(321).•The associative COOH mechanism is more important than redox one.•The catalytic activity of WGSR on Cu stepped surfaces is lower than on terrace sites.•The Campbell’s degree of rate control can...

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Veröffentlicht in:	Journal of catalysis 2016-10, Vol.342, p.75-83
Hauptverfasser:	Prats, Hèctor, Gamallo, Pablo, Illas, Francesc, Sayós, Ramón
Format:	Artikel
Sprache:	eng
Schlagworte:	Associative COOH mechanism Catalysis Catalytic activity Chemical reactions Comparative studies Copper surface Density functional theory Density functionals Gases Kinetic Monte Carlo Rate-determining step Surface redox mechanism Teoria del funcional de densitat Water Water gas shift reaction
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