A periodic density functional theory study of the dehydrogenation of methanol over pt(111)

Sanket K. Desai, Matthew Neurock, K. Kourtakis

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Abstract

A periodic density functional theory of the dehydrogenation of methanol over Pt(111) was studied. Routes involving the activation of the O-H bond of methanol to form the methoxide intermediate and other involving C-H bond activation to form the hydroxymethyl intermediate were investigated. It was found that the dehydrogenation of the hydroxymethyl intermediate to formaldehyde was endothermic by +37 kJ/mol, whereas the dehydrogenations of formaldehyde to formyl and of formyl to CO were both exothermic at -63 and -80 kJ/mol, respectively.

Original languageEnglish (US)
Pages (from-to)2559-2568
Number of pages10
JournalJournal of Physical Chemistry B
Volume106
Issue number10
DOIs
StatePublished - Mar 14 2002

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