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

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
501
發行號4-6
DOIs
出版狀態已發佈 - 2011 一月 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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