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

Research output: Contribution to journalArticlepeer-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 languageEnglish
Pages (from-to)315-318
Number of pages4
JournalChemical Physics Letters
Volume501
Issue number4-6
DOIs
Publication statusPublished - 2011 Jan 7

ASJC Scopus subject areas

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

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