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

Yu Wei Chen; Jia Jen Ho

doi:10.1021/jp810624g

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

Yu Wei Chen, Jia Jen Ho^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

9 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 language	English
Pages (from-to)	6132-6139
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	113
Issue number	15
DOIs	https://doi.org/10.1021/jp810624g
Publication status	Published - 2009 Apr 16

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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

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.",

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T2 - Density functional computations

AU - Chen, Yu Wei

AU - Ho, Jia Jen

PY - 2009/4/16

Y1 - 2009/4/16

N2 - 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.

AB - 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.

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

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