DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde

doi:10.1016/j.mcat.2018.09.015

IMR OpenIR

	DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde
	Sun, XiaoYing 1; Han, Peng 1; Li, PeiPei 1; Li, Bo 3; Zhao, Zhen 1,2
通讯作者	Zhao, Zhen(zhenzhao@cup.edu.cn)
	2018-12-01
发表期刊	MOLECULAR CATALYSIS
ISSN	2468-8231
卷号	460 页码:83-86
摘要	One of the most intriguing questions regarding of Molybdenum catalysts in selective ethane oxidation to acetaldehyde is the true active center. Due to the multiple valence of Mo, it is not very straightforward to assign active site from the experimental observation. In this work, DFT calculations reveal that the absorbed oxygen molecule on the reduced Mo catalysts rather than Mo=O and Mo-O-Si in the original monometric Mo catalysts is the real active species to break C-H bond. Furthermore, the reactivity of adsorbed oxygen molecule is very sensitive to the Mo coordination at the adsorption site. The calculated reaction pathway and rate constant support the active site assignment. The conclusions further deep the understandings of Mo catalysts and contribute to the design of novel catalysts.
关键词	Active site DFT Molybdenum oxide Selective oxidation
资助者	Liaoning Natural Science Foundation ; NSFC ; Special Fund of Liaoning Provincial Universities' Fundamental Scientific Research Projects ; Shenyang Normal University ; Key Laboratory of Functional Inorganic Material Chemistry (Heilongjiang University), Ministry of Education ; 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.2018.09.015
收录类别	SCI
语种	英语
资助项目	Liaoning Natural Science Foundation[201602676] ; NSFC[91545117] ; Special Fund of Liaoning Provincial Universities' Fundamental Scientific Research Projects[LQN201703] ; Shenyang Normal University[51600308] ; Key Laboratory of Functional Inorganic Material Chemistry (Heilongjiang University), Ministry of Education ; 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:000449444200012
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：3[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/321006/130355
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, Coll Chem & Chem Engn, Inst Catalysis Energy & Environm, Shenyang 110034, Liaoning, Peoples R China 2.China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Sun, XiaoYing,Han, Peng,Li, PeiPei,et al. DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde[J]. MOLECULAR CATALYSIS,2018,460:83-86.
APA	Sun, XiaoYing,Han, Peng,Li, PeiPei,Li, Bo,&Zhao, Zhen.(2018).DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde.MOLECULAR CATALYSIS,460,83-86.
MLA	Sun, XiaoYing,et al."DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde".MOLECULAR CATALYSIS 460(2018):83-86.