Revealing nature of active site and reaction mechanism of supported chromium oxide catalyst in propane direct dehydrogenation
文献类型：期刊论文
| 作者 | Sun, XiaoYing2; Xue, JiaHui2; Ren, Yu2; Li, XinYu2; Zhou, LiJing2; Li, Bo3; Zhao, Zhen1,2 |
| 刊名 | MOLECULAR CATALYSIS
 |
| 出版日期 | 2021-04-01 |
| 卷号 | 505页码:8 |
| 关键词 | DFT Chromium oxide Support Propane dehydrogenation |
| ISSN号 | 2468-8231 |
| DOI | 10.1016/j.mcat.2021.111520 |
| 通讯作者 | Zhao, Zhen(zhaozhen1586@163.com) |
| 英文摘要 | Chromium oxide is the conventional catalyst for propane direct dehydrogenation. However, the active site and reaction mechanism are still remaining unresolved due to the complicated valence of chromium and co-exists of several active sites. In this work, DFT calculations are performed to reveal the nature of active center and reaction mechanism for the supported chromium catalyst on silica. Three valences of chromium including Cr3+, Cr5+, and Cr6+ are examined to give a unbiased survey of reactivity. The reaction pathway and C?H activation are carefully examined. Moreover, a detailed analysis of active site regeneration is performed. The reactivities of different oxygen groups attached to Cr including terminal, bridge, and ?OH group are evaluated at the same footing. Furthermore, the calculations also reveal the intrinsic catalytic properties of chromium which show comparable abilities with oxygen groups. The influence from OH group on support is also evaluated. The comparisons of different reaction pathway give useful indication on the possible reaction mechanism. In the end, the most favorable active site is identified. The current work not only deepen the understanding of catalytic properties of supported chromium catalyst but also supply the doable optimization methods for further improvements. |
| 资助项目 | National Natural Science Foundation of China[91845201] ; Liaoning Natural Science Foundation[2019-ZD-0908] ; Engineering Technology Research Center of Catalysis for Energy and Environment ; Major Platform for Science and Technology of the Universities in Liaoning Province ; Liaoning Province Key Laboratory for Highly Efficient Conversion and Clean Utilization of Oil and Gas Resources ; Engineering Research Center for Highly Efficient Conversion and Clean Use of Oil and Gas Resources of Liaoning Province |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000637819000003 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China ; Liaoning Natural Science Foundation ; Engineering Technology Research Center of Catalysis for Energy and Environment ; Major Platform for Science and Technology of the Universities in Liaoning Province ; Liaoning Province Key Laboratory for Highly Efficient Conversion and Clean Utilization of Oil and Gas Resources ; Engineering Research Center for Highly Efficient Conversion and Clean Use of Oil and Gas Resources of Liaoning Province |
| 源URL | [http://ir.imr.ac.cn/handle/321006/162226]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zhao, Zhen |
| 作者单位 | 1.China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China 2.Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Peoples R China 3.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, XiaoYing,Xue, JiaHui,Ren, Yu,et al. Revealing nature of active site and reaction mechanism of supported chromium oxide catalyst in propane direct dehydrogenation[J]. MOLECULAR CATALYSIS,2021,505:8. |
| APA | Sun, XiaoYing.,Xue, JiaHui.,Ren, Yu.,Li, XinYu.,Zhou, LiJing.,...&Zhao, Zhen.(2021).Revealing nature of active site and reaction mechanism of supported chromium oxide catalyst in propane direct dehydrogenation.MOLECULAR CATALYSIS,505,8. |
| MLA | Sun, XiaoYing,et al."Revealing nature of active site and reaction mechanism of supported chromium oxide catalyst in propane direct dehydrogenation".MOLECULAR CATALYSIS 505(2021):8. |
入库方式： OAI收割
来源：金属研究所
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