IMR OpenIR
Revealing nature of active site and reaction mechanism of supported chromium oxide catalyst in propane direct dehydrogenation
Sun, XiaoYing1; Xue, JiaHui1; Ren, Yu1; Li, XinYu1; Zhou, LiJing1; Li, Bo3; Zhao, Zhen1,2
Corresponding AuthorZhao, Zhen(zhaozhen1586@163.com)
2021-04-01
Source PublicationMOLECULAR CATALYSIS
ISSN2468-8231
Volume505Pages:8
AbstractChromium 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.
KeywordDFT Chromium oxide Support Propane dehydrogenation
Funding OrganizationNational 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
DOI10.1016/j.mcat.2021.111520
Indexed BySCI
Languageen
Funding ProjectNational 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 Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000637819000003
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/162227
Collection中国科学院金属研究所
Corresponding AuthorZhao, Zhen
Affiliation1.Shenyang Normal Univ, Inst Catalysis Energy & Environm, Coll Chem & Chem Engn, Shenyang 110034, Peoples R China
2.China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China
3.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Sun, XiaoYing]'s Articles
[Xue, JiaHui]'s Articles
[Ren, Yu]'s Articles
Baidu academic
Similar articles in Baidu academic
[Sun, XiaoYing]'s Articles
[Xue, JiaHui]'s Articles
[Ren, Yu]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Sun, XiaoYing]'s Articles
[Xue, JiaHui]'s Articles
[Ren, Yu]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.