Revealing nature of active site and reaction mechanism of supported chromium oxide catalyst in propane direct dehydrogenation

doi:10.1016/j.mcat.2021.111520

IMR OpenIR

	Revealing nature of active site and reaction mechanism of supported chromium oxide catalyst in propane direct dehydrogenation
	Sun, XiaoYing 1; Xue, JiaHui 1; Ren, Yu 1; Li, XinYu 1; Zhou, LiJing 1; Li, Bo 3; Zhao, Zhen 1,2
通讯作者	Zhao, Zhen(zhaozhen1586@163.com)
	2021-04-01
发表期刊	MOLECULAR CATALYSIS
ISSN	2468-8231
卷号	505 页码:8
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.
关键词	DFT Chromium oxide Support Propane dehydrogenation
资助者	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
DOI	10.1016/j.mcat.2021.111520
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical
WOS记录号	WOS:000637819000003
出版者	ELSEVIER
引用统计	被引频次：8[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/162227
专题	中国科学院金属研究所
通讯作者	Zhao, Zhen
作者单位	1.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
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.