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| 題名: | 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) |
| 貢獻者: | 化學系 |
| 關鍵詞: | Density-functional theory calculation
Dehydrogenation mechanism
Ethanol
4Rh/CeO(2) surface
Potential-energy surface |
| 日期: | 2009 |
| 上傳時間: | 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. |
| 顯示於類別: | [化學系所] 期刊論文
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