Dehydrogenation of ethanol on an O(2)-4Rh/CeO(2-x)(111) surface: A computational study

文化大學機構典藏 CCUR > 理工學院 > 理學院 > 化學系所 > 期刊論文 > Item 987654321/20550

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://irlib.pccu.edu.tw/handle/987654321/20550

题名:	Dehydrogenation of ethanol on an O(2)-4Rh/CeO(2-x)(111) surface: A computational study
作者:	Chen, HL (Chen, Hui-Lung) Li, HJ (Li, Han-Jung) Peng, SF (Peng, Shih-Feng) Ho, JJ (Ho, Jia-Jen)
贡献者:	化學系
关键词:	Density-functional theory calculation Dehydrogenation mechanism Ethanol 4Rh/CeO(2) surface Potential-energy surface
日期:	2009
上传时间:	2011-11-30 15:40:33 (UTC+8)
摘要:	We applied the periodic density-functional theory to investigate the dehydrogenation of ethanol on the O(2)-4Rh/CeO(2-x)(111) surface with an assumption that one defect site of that CeO(2) surface creates an O vacancy that an excess O(2) molecule replaces. Under these conditions, the adsorption energy of ethanol is calculated to be -16.08 kcal/mol. Before formation of a five-membered ring of an oxametallacyclic compound, the hydrogen atom of O-H and that of one beta-carbon hydrogen of ethanol are eliminated. The dehydrogenation continues with the loss of two hydrogens from the alpha-carbon, at the same time, transforming to a four-membered ring species (Rh-CH(2)C(O)-Rh). Scission of the C-C bond occurs at this stage with a dissociation barrier 14.38 kcal/mol, forming adsorbed products CO and CH(2). The ensuing steam-reforming process (CH(2) + H(2)O) and the mechanism of the consecutive dehydrogenation are also discussed. (C) 2009 Elsevier B.V. All rights reserved.
显示于类别:	[化學系所] 期刊論文

文件中的档案:

档案	描述	大小	格式	浏览次数
index.html		0Kb	HTML	458	检视/开启

在CCUR中所有的数据项都受到原著作权保护.