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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, XiaoYing1; Han, Peng1; Li, PeiPei1; Li, Bo3; Zhao, Zhen1,2
Corresponding AuthorZhao, Zhen(zhenzhao@cup.edu.cn)
2018-12-01
Source PublicationMOLECULAR CATALYSIS
ISSN2468-8231
Volume460Pages:83-86
AbstractOne 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.
KeywordActive site DFT Molybdenum oxide Selective oxidation
Funding OrganizationLiaoning 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
DOI10.1016/j.mcat.2018.09.015
Indexed BySCI
Language英语
Funding ProjectLiaoning 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 Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000449444200012
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/130355
Collection中国科学院金属研究所
Corresponding AuthorZhao, Zhen
Affiliation1.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
Recommended Citation
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.
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