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题名: Theoretical study of the crystal plane effect and ion-pair active center for C-H bond activation by Co3O4 nanocrystals
作者: Wang, Yanggang1;  Yang, Xiaofeng1, 2;  Hu, Linhua1;  Li, Yadong1;  Li, Jun1
关键词: C-H bond activation ;  Methane conversion ;  Crystal plane effect ;  Microkinetic analysis ;  Ion-pair active center
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2014-04-01
DOI: 10.1016/S1872-2067(14)60043-7
卷: 35, 期:4, 页:462-467
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: Methane has attracted extensive interest in recent years due to its potential application as a replacement of oil and a feedstock for valuable chemicals. Due to the large C-H bond energy, the conversion of methane into useful products has been a challenge. In the present study, density functional theory (DFT) calculations were performed to study the activation of the C-H bond of methane on the (001) and (011) planes of Co3O4, which showed that CH4 activation on Co3O4 nanocrystals was fairly easy with only small energy barriers (less than 1.1 eV). Surface Co-O ion pairs are the active site for C-H bond activation, where the two ions provide a synergistic effect for the activation of the strong C-H bond and yield surface Co-CH3 and O-H species. The Co3O4(011) surface is shown to be more reactive for C-H bond activation than the Co3O4(001) surface, which is consistent with previous experimental results. Our results suggest that methane oxidation on Co3O4 nanocrystals has strong crystal plane effect and structure sensitivity and the ion-pair active center plays a significant role in activating the strong C-H bond. (C) 2014, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
关键词[WOS]: CHEMICAL-VAPOR-DEPOSITION ;  LOW-TEMPERATURE OXIDATION ;  OXIDE THIN-FILMS ;  METHANE COMBUSTION ;  SURFACE ;  MOLECULES ;  OXYGEN ;  WATER ;  DFT ;  ADSORPTION
语种: 英语
WOS记录号: WOS:000333781700003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145429
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.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Wang, Yanggang,Yang, Xiaofeng,Hu, Linhua,et al. Theoretical study of the crystal plane effect and ion-pair active center for C-H bond activation by Co3O4 nanocrystals[J]. CHINESE JOURNAL OF CATALYSIS,2014,35(4):462-467.
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