A Periodic Density Functional Theory Study of the Dehydrogenation of Methanol over Pt(111)

Nonlocal gradient-corrected periodic density functional theory calculations were used to examine the dehydrogenation of methanol to CO over the Pt(111) surface. Two decomposition routes were examinedone involving the activation of the O−H bond of methanol to form the methoxide intermediate and the...

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Veröffentlicht in:	The journal of physical chemistry. B 2002-03, Vol.106 (10), p.2559-2568
Hauptverfasser:	Desai, Sanket K, Neurock, Matthew, Kourtakis, K
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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