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题名: Graphene-Oxide-Stabilized Atomic Ti for H2O2 Activation and Propylene Epoxidation: A First-Principle Study
作者: Hu, Jia
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2013-08-08
DOI: 10.1021/jp402206c
卷: 117, 期:31, 页:16005-16011
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Graphene oxide (GO) is successfully exploited as support, loading titanium for catalytic propylene epoxidation. By means of DFT exploration, it is found that atomic Ti has thermodynamical tendency to coordinate with multiple hydroxyl, replacing hydrogen and forming stable tripodal configuration above the GO basal plane. Under reactive conditions, an extra two OHs are also bonded above Ti, and a key intermediate is generated. On the basis of this substance, catalytic cycle composed of H2O2 activation and formation of peroxo, attack of propylene and formation of additive compound, as well as final cyclization and formation of epoxide are successfully constructed. The calculated overall apparent barrier is 0.66 eV, comparable to that of zeolites and less than that of polyoxometalates, indicating the potential application under mild conditions.
关键词[WOS]: MESOPOROUS MOLECULAR-SIEVES ;  TOTAL-ENERGY CALCULATIONS ;  GRAPHITE OXIDE ;  HYDROGEN-PEROXIDE ;  CATALYSTS ;  MECHANISMS ;  REACTIVITY ;  REDUCTION ;  OXIDATION ;  DFT
语种: 英语
WOS记录号: WOS:000323082300018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137742
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Hu, Jia. Graphene-Oxide-Stabilized Atomic Ti for H2O2 Activation and Propylene Epoxidation: A First-Principle Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2013,117(31):16005-16011.
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