DFT and experimental investigations of the formation and adsorption of enolic species on Al2O3 catalyst
文献类型：期刊论文
| 作者 | Gao, Hongwei ; He, Hong ; Yu, Yunbo ; Yan, Tingxia |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2008-12-15 |
| 卷号 | 892期号:2015-01-03页码:320-324 |
| 关键词 | DFT In situ DRIFTS Simulated spectra Enolic species Al2O3 catalyst |
| 英文摘要 | Density functional theory (DFT) calculations have been carried out to study the formation of enolic species on Al2O3. The formation mechanisms of surface enolic species from ethanol on Al2O3 have been described in detail with particular emphasis on an analysis of the geometrical structure and simulant IR spectra. The results indicate that the calculated IR spectra are in agreement with the experimental data. In addition, the adsorption energy of enolic species on Al2O3 catalyst surface was also investigated. (C) 2008 Elsevier B.V. All rights reserved. |
| WOS记录号 | WOS:000261711400053 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/21885]  |
| 专题 | 生态环境研究中心_大气环境科学实验室 |
| 推荐引用方式 GB/T 7714 | Gao, Hongwei,He, Hong,Yu, Yunbo,et al. DFT and experimental investigations of the formation and adsorption of enolic species on Al2O3 catalyst[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,892(2015-01-03):320-324. |
| APA | Gao, Hongwei,He, Hong,Yu, Yunbo,&Yan, Tingxia.(2008).DFT and experimental investigations of the formation and adsorption of enolic species on Al2O3 catalyst.JOURNAL OF MOLECULAR STRUCTURE,892(2015-01-03),320-324. |
| MLA | Gao, Hongwei,et al."DFT and experimental investigations of the formation and adsorption of enolic species on Al2O3 catalyst".JOURNAL OF MOLECULAR STRUCTURE 892.2015-01-03(2008):320-324. |
入库方式： OAI收割
来源：生态环境研究中心
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