Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst
文献类型：期刊论文
| 作者 | Gao, Hongwei; Yan, Tingxia; Zhang, Changbin; He, Hong |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2008-05-30 |
| 卷号 | 857期号:2015-01-03页码:38-43 |
| 关键词 | DFT in situ DRIFTS simulated spectra formate Cu-Al2O3 catalyst |
| 英文摘要 | The formation and adsorption of formate species over Cu-Al2O3 catalyst at room temperature have been studied by means of in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and theory calculations. The geometrical structures and vibration spectra were obtained at the density function theory (DFT) and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra for DFT-PBE1PBE and DFT-MPW1PW91 method are in good agreement with the experimental spectroscopic results. The mechanism of the catalyst deactivation and regeneration was also discussed during the process of the removal of HCHO on Cu-Al2O3 catalyst at room temperature. (c) 2008 Elsevier B.V. All rights reserved. |
| WOS记录号 | WOS:000256114300007 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/21900]  |
| 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,Yan, Tingxia,Zhang, Changbin,et al. Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2008,857(2015-01-03):38-43. |
| APA | Gao, Hongwei,Yan, Tingxia,Zhang, Changbin,&He, Hong.(2008).Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,857(2015-01-03),38-43. |
| MLA | Gao, Hongwei,et al."Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 857.2015-01-03(2008):38-43. |
入库方式： OAI收割
来源：生态环境研究中心
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