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

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	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
刊名	MOLECULAR CATALYSIS
	2018-12-01
卷号	460 页码:83-86
关键词	Active site DFT Molybdenum oxide Selective oxidation
ISSN号	2468-8231
DOI	10.1016/j.mcat.2018.09.015
通讯作者	Zhao, Zhen(zhenzhao@cup.edu.cn)
英文摘要	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.
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
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000449444200012
资助机构	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
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/130353]
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.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.