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Theoretical study of the crystal plane effect and ion-pair active center for C-H bond activation by Co3O4 nanocrystals
Wang, Yanggang1; Yang, Xiaofeng1,2; Hu, Linhua1; Li, Yadong1; Li, Jun1
KeywordC-h Bond Activation Methane Conversion Crystal Plane Effect Microkinetic Analysis Ion-pair Active Center
Source PublicationCHINESE JOURNAL OF CATALYSIS
2014-04-01
DOI10.1016/S1872-2067(14)60043-7
Volume35Issue:4Pages:462-467
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Applied ; Chemistry, Physical ; Engineering, Chemical
WOS Research AreaChemistry ; Engineering
WOS KeywordCHEMICAL-VAPOR-DEPOSITION ; LOW-TEMPERATURE OXIDATION ; OXIDE THIN-FILMS ; METHANE COMBUSTION ; SURFACE ; MOLECULES ; OXYGEN ; WATER ; DFT ; ADSORPTION
AbstractMethane 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.
Language英语
WOS IDWOS:000333781700003
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145429
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Wang, Yanggang,Yang, Xiaofeng,Hu, Linhua,Li, Yadong,&Li, Jun.(2014).Theoretical study of the crystal plane effect and ion-pair active center for C-H bond activation by Co3O4 nanocrystals.CHINESE JOURNAL OF CATALYSIS,35(4),462-467.
MLA Wang, Yanggang,et al."Theoretical study of the crystal plane effect and ion-pair active center for C-H bond activation by Co3O4 nanocrystals".CHINESE JOURNAL OF CATALYSIS 35.4(2014):462-467.
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