A density functional theory study of atomic oxygen and nitrogen adsorption over α-alumina (0001)

The interaction of atomic oxygen and nitrogen on the (0001) surface of corundum (alpha-alumina) is investigated from first-principles by means of periodic density functional calculations within the generalized gradient approximation. A large Al(2)O(3) slab model (18 layers relaxing 10) ended with th...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2007-01, Vol.9 (37), p.5112-5120
Hauptverfasser:	GAMALLO, P, SAYOS, R
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Chemistry Exact sciences and technology General and physical chemistry Surface physical chemistry Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Online-Zugang:	Volltext
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