Dehydrogenation of ethanol on a 2Ru/ZrO2(111) surface: Density functional computations

Yu Wei Chen, Jia Jen Ho

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

We applied periodic density functional theory to investigate the dehydrogenation of ethanol on a 2Ru/ZrO2 (111) surface, A structure with ethanol adsorbed with its O atom attached to a Ru atom is calculated to exhibit the largest energy of adsorption; it reacts via an O - Ru path: the sequence of bond scission is O - H → βC - H →C - O that eventually forms ethene and coke. Another structure adsorbed via the a-C atom onto Ru that exhibits the second largest adsorption energy dissociates via an αC - Ru path. The sequence of bond scission is αC - H → O - H → αC - H → (βC - H →) C - C, and eventually forms H2, Possible surfaces of potential energy to form H2 from a combination of adsorbed H atoms were calculated at the final stage, subject to a barrier about 20 - 30 kcal/mol, were also calculated. These results indicate that a Ru-doped ZrO2 surface might be a fairly effective catalyst to dehydrogenate ethanol.

Original languageEnglish
Pages (from-to)6132-6139
Number of pages8
JournalJournal of Physical Chemistry C
Volume113
Issue number15
DOIs
Publication statusPublished - 2009 Apr 16

Fingerprint

Dehydrogenation
dehydrogenation
Ethanol
ethyl alcohol
Atoms
atoms
cleavage
Adsorption
adsorption
coke
Potential energy
Coke
Density functional theory
potential energy
density functional theory
catalysts
Catalysts
energy

ASJC Scopus subject areas

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

Cite this

Dehydrogenation of ethanol on a 2Ru/ZrO2(111) surface : Density functional computations. / Chen, Yu Wei; Ho, Jia Jen.

In: Journal of Physical Chemistry C, Vol. 113, No. 15, 16.04.2009, p. 6132-6139.

Research output: Contribution to journalArticle

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