Density functional studies of ethanol dehydrogenation on a 2Rh/γ-Al2O3(110) surface

Shiuan Yau Wu, Ying Ren Lia, Jia-Jen Ho, Horng Ming Hsieh

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Abstract

We applied periodic density-functional theory to investigate the dehydrogenation of ethanol with and without H2O molecules on a 2Rh/γ-Al2O3(110) surface. In the absence of H 2O, the adsorption energy of ethanol on the surface was calculated to be -31.34 kcal/mol; ethanol might form a four- or five-membered-ring (oxametallacyclic) structure on the surface. Both rings are stable but can be dehydrogenated to form aldehyde and ethene, or the C-C bond can break to form CH3(a) + CO(a) with a dissociation barrier of 24.92 kcal/mol, eventually. When water molecules (3H2O) are present on the surface, the adsorption energy of ethanol is decreased to -21.25 kcal/mol; ethanol can neither form a ring structure on the surface nor create a path to produce aldehyde or ethene, but instead undertakes uniquely the scission of the C-C bond, forming CH3(a) + CO(a) with a barrier of 21.55 kcal/mol.

Original languageEnglish
Pages (from-to)16181-16187
Number of pages7
JournalJournal of Physical Chemistry C
Volume113
Issue number36
DOIs
Publication statusPublished - 2009 Sep 10

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

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