DFT Study of the CO Oxidation on the Au(321) Surface

The CO oxidation on the Au(321) surface was investigated using spin polarized density functional theory based calculations within the GGA-PW91 exchange-correlation functional. This was done by studying separately the adsorption of isolated CO or CO2 and also the coadsorption of CO + O or CO + O2 on...

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Veröffentlicht in:	Journal of physical chemistry. C 2008-11, Vol.112 (44), p.17291-17302
Hauptverfasser:	Fajín, José L. C, Cordeiro, M. Natália D. S, Gomes, José R. B
Format:	Artikel
Sprache:	eng
Schlagworte:	C: Surfaces, Interfaces, Catalysis
Online-Zugang:	Volltext
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