Density functional studies of ethanol dehydrogenation on a 2Rh/γ-Al2O3(110) surface

Shiuan Yau Wu, Ying Ren Lia, Jia-Jen Ho*, Horng Ming Hsieh

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

12 引文 斯高帕斯(Scopus)

摘要

We applied periodic density-functional theory to investigate the dehydrogenation of ethanol with and without H2O molecules on a 2Rh/γ-Al2O3(110) surface. In the absence of H 2O, the adsorption energy of ethanol on the surface was calculated to be -31.34 kcal/mol; ethanol might form a four- or five-membered-ring (oxametallacyclic) structure on the surface. Both rings are stable but can be dehydrogenated to form aldehyde and ethene, or the C-C bond can break to form CH3(a) + CO(a) with a dissociation barrier of 24.92 kcal/mol, eventually. When water molecules (3H2O) are present on the surface, the adsorption energy of ethanol is decreased to -21.25 kcal/mol; ethanol can neither form a ring structure on the surface nor create a path to produce aldehyde or ethene, but instead undertakes uniquely the scission of the C-C bond, forming CH3(a) + CO(a) with a barrier of 21.55 kcal/mol.

原文英語
頁(從 - 到)16181-16187
頁數7
期刊Journal of Physical Chemistry C
113
發行號36
DOIs
出版狀態已發佈 - 2009 九月 10

ASJC Scopus subject areas

  • 物理與理論化學
  • 電子、光磁材料
  • 表面、塗料和薄膜
  • 能源(全部)

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