The role of Ru atoms toward the dehydrogenation of ethanol on Ru/ZrO 2(1 1 1) surface

Yu Wei Chen; Shiuan Yau Wu; Jia Jen Ho

doi:10.1016/j.cplett.2010.11.044

The role of Ru atoms toward the dehydrogenation of ethanol on Ru/ZrO ₂(1 1 1) surface

Yu Wei Chen, Shiuan Yau Wu, Jia Jen Ho^*

^*Corresponding author for this work

Department of Chemistry

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

2 Citations (Scopus)

Abstract

The rate-determining step of ^βC-H bond scission of ethanol dehydrogenation on Ru/ZrO₂ and clean ZrO₂ surfaces are investigated. This barrier is greater by 48.40 kcal/mol on ZrO₂ surface than that on Ru/ZrO₂ counterpart. Deposition of Ru atoms on the ZrO₂ surface greatly increases the catalytic performance. We calculate density of states and deformation energies of adsorbates and find out that the relative stability depends not only on the surface restructuring, but also on the interaction between surface and adsorbates. The catalytic role of deposited Ru is analyzed.

Original language	English
Pages (from-to)	315-318
Number of pages	4
Journal	Chemical Physics Letters
Volume	501
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.11.044
Publication status	Published - 2011 Jan 7

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2010.11.044

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title = "The role of Ru atoms toward the dehydrogenation of ethanol on Ru/ZrO 2(1 1 1) surface",

abstract = "The rate-determining step of βC-H bond scission of ethanol dehydrogenation on Ru/ZrO2 and clean ZrO2 surfaces are investigated. This barrier is greater by 48.40 kcal/mol on ZrO2 surface than that on Ru/ZrO2 counterpart. Deposition of Ru atoms on the ZrO2 surface greatly increases the catalytic performance. We calculate density of states and deformation energies of adsorbates and find out that the relative stability depends not only on the surface restructuring, but also on the interaction between surface and adsorbates. The catalytic role of deposited Ru is analyzed.",

author = "Chen, {Yu Wei} and Wu, {Shiuan Yau} and Ho, {Jia Jen}",

note = "Funding Information: This research was supported by the National Science Council, Republic of China, NSC 96-2113-M-003-007-MY3 , and the National Center of High-Performance Computing (NCHC) in Taiwan. ",

year = "2011",

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doi = "10.1016/j.cplett.2010.11.044",

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T1 - The role of Ru atoms toward the dehydrogenation of ethanol on Ru/ZrO 2(1 1 1) surface

AU - Chen, Yu Wei

AU - Wu, Shiuan Yau

AU - Ho, Jia Jen

N1 - Funding Information: This research was supported by the National Science Council, Republic of China, NSC 96-2113-M-003-007-MY3 , and the National Center of High-Performance Computing (NCHC) in Taiwan.

PY - 2011/1/7

Y1 - 2011/1/7

N2 - The rate-determining step of βC-H bond scission of ethanol dehydrogenation on Ru/ZrO2 and clean ZrO2 surfaces are investigated. This barrier is greater by 48.40 kcal/mol on ZrO2 surface than that on Ru/ZrO2 counterpart. Deposition of Ru atoms on the ZrO2 surface greatly increases the catalytic performance. We calculate density of states and deformation energies of adsorbates and find out that the relative stability depends not only on the surface restructuring, but also on the interaction between surface and adsorbates. The catalytic role of deposited Ru is analyzed.

AB - The rate-determining step of βC-H bond scission of ethanol dehydrogenation on Ru/ZrO2 and clean ZrO2 surfaces are investigated. This barrier is greater by 48.40 kcal/mol on ZrO2 surface than that on Ru/ZrO2 counterpart. Deposition of Ru atoms on the ZrO2 surface greatly increases the catalytic performance. We calculate density of states and deformation energies of adsorbates and find out that the relative stability depends not only on the surface restructuring, but also on the interaction between surface and adsorbates. The catalytic role of deposited Ru is analyzed.

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DO - 10.1016/j.cplett.2010.11.044

M3 - Article

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

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The role of Ru atoms toward the dehydrogenation of ethanol on Ru/ZrO ₂(1 1 1) surface

Abstract

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