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The formation mechanism of Mo-methylidene species over Mo/HBeta catalysts for heterogeneous olefin metathesis: A density functional theory study
Guan, Jing1; Yang, Gang1; Zhou, Danhong1,2; Zhang, Weiping1; Liu, Xianchun1; Han, Xiuwen1; Bao, Xinhe1; Bao XH(包信和)
关键词Active Sites Density Functional Calculations Mo/hbeta Catalysts Olefin Metathesis Oxidation States
刊名JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
2009-03-02
DOI10.1016/j.molcata.2008.10.044
300期:1-2页:41-47
收录类别SCI
文章类型Article
部门归属5
项目归属502
产权排名1;1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]PHOTOREDUCED SILICA-MOLYBDENA ; X-RAY-ABSORPTION ; ALUMINA CATALYSTS ; ZEOLITE-BETA ; ACID SITES ; CHEMISORBED CYCLOPROPANE ; COORDINATION-NUMBER ; CARBENE COMPLEXES ; DFT CALCULATIONS ; OXO BONDS
英文摘要Density Functional Theory (DFT) calculations were performed to optimize the Mo active sites in HBeta zeolite catalysts as well as to locate the reaction pathways to form the Mo-methylidene species. Two different Mo active sites. i.e., the oxidized (MoO2)-O-VI and its reduced form (MoO)-O-V(OH), were developed and incorporated into HBeta zeolites by replacing a pair of Bronsted acidic sites. The Mo-methylidene species were found to be produced through two elementary reaction steps, and the Mo-oxametallacyclobutanes were identified as the intermediates. The activation barriers of the decompositions of the oxametallacyclobutane intermediates (Step 2) were estimated to be higher than those of the ethene addition on the Mo active sites (Step 1). The oxidation states of the Mo centers exerted marked influences on the stabilities of the intermediates as well as oil the activation barriers and reaction heats of Steps 1 and 2, which were elucidated by the electronic properties of the O-b-ligands directly bonded to the Mo centers. Both free energy barriers and reaction heats have indicated that the whole processes of generating the Mo-methylidene species were preferred over the Mo(VI) rather than Mo(V) active site. Accordingly. the Mo(VI) active site was more efficient in catalyzing the formation of Mo-methylidene species in the heterogeneous Mo/HBeta catalytic systems. (C) 2008 Elsevier B.V. All rights reserved.
语种英语
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WOS记录号WOS:000264013400007
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/102263
专题中国科学院大连化学物理研究所
通讯作者Bao XH(包信和)
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Liaoning Normal Univ, Coll Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China
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Guan, Jing,Yang, Gang,Zhou, Danhong,et al. The formation mechanism of Mo-methylidene species over Mo/HBeta catalysts for heterogeneous olefin metathesis: A density functional theory study[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,2009,300(1-2):41-47.
APA Guan, Jing.,Yang, Gang.,Zhou, Danhong.,Zhang, Weiping.,Liu, Xianchun.,...&包信和.(2009).The formation mechanism of Mo-methylidene species over Mo/HBeta catalysts for heterogeneous olefin metathesis: A density functional theory study.JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,300(1-2),41-47.
MLA Guan, Jing,et al."The formation mechanism of Mo-methylidene species over Mo/HBeta catalysts for heterogeneous olefin metathesis: A density functional theory study".JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 300.1-2(2009):41-47.
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