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^*

^*此作品的通信作者

化學系

研究成果: 雜誌貢獻 › 期刊論文 › 同行評審

2 引文斯高帕斯（Scopus）

摘要

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.

原文	英語
頁（從 - 到）	315-318
頁數	4
期刊	Chemical Physics Letters
卷	501
發行號	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.11.044
出版狀態	已發佈 - 2011 1月 7

ASJC Scopus subject areas

一般物理與天文學
物理與理論化學

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10.1016/j.cplett.2010.11.044

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引用此

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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",

month = jan,

day = "7",

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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VL - 501

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EP - 318

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

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

摘要

ASJC Scopus subject areas

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