Density functional theory (DFT) and DRIFTS investigations of the formation and adsorption of enolic species on the Ag/Al2O3 surface
文献类型：期刊论文
| 作者 | Gao, HW; He, H; Yu, YB; Feng, QC |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2005 |
| 卷号 | 109期号:27页码:13291-13295 |
| 英文摘要 | Molecular structure and vibrational frequencies of the novel surface enolic species intermediate on Ag/Al2O3 have been investigated by means of density functional theory (DFT) calculations and in situ infrared spectroscopy. The geometrical structures and vibrational frequencies were obtained at the B3P86 levels of DFT and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra are in good agreement with the experimental spectroscopic results. In addition, the adsorption energy of enolic species on the Ag/Al2O3 catalyst surface was also evaluated. The reaction mechanism from C2H5OH to enolic species on Ag/Al2O3 catalyst was proposed. |
| 学科主题 | Chemistry |
| 研究领域[WOS] | Chemistry |
| WOS记录号 | WOS:000230467900039 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/23124]  |
| 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, HW,He, H,Yu, YB,et al. Density functional theory (DFT) and DRIFTS investigations of the formation and adsorption of enolic species on the Ag/Al2O3 surface[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2005,109(27):13291-13295. |
| APA | Gao, HW,He, H,Yu, YB,&Feng, QC.(2005).Density functional theory (DFT) and DRIFTS investigations of the formation and adsorption of enolic species on the Ag/Al2O3 surface.JOURNAL OF PHYSICAL CHEMISTRY B,109(27),13291-13295. |
| MLA | Gao, HW,et al."Density functional theory (DFT) and DRIFTS investigations of the formation and adsorption of enolic species on the Ag/Al2O3 surface".JOURNAL OF PHYSICAL CHEMISTRY B 109.27(2005):13291-13295. |
入库方式： OAI收割
来源：生态环境研究中心
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