On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces

A series of reactions including water, oxygen, hydrogen and nitric oxide dissociation and carbon monoxide or nitric oxide oxidations catalyzed by metallic surfaces have been investigated by means of periodic density functional calculations with the main aim of establishing the importance of spin pol...

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Veröffentlicht in:	Journal of chemical theory and computation 2012-05, Vol.8 (5), p.1737-1743
Hauptverfasser:	Fajín, José L. C, D. S. Cordeiro, M. Natália, Gomes, José R. B, Illas, Francesc
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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