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Theoretical studies of CO oxidation with lattice oxygen on Co3O4 surfaces
Wang, Yang-Gang1,2; Yang, Xiao-Feng3; Li, Jun1,2
KeywordCarbon Monoxide Oxidation Cobalt Oxide Crystal Plane Effect Ion-pair Active Center
Source PublicationCHINESE JOURNAL OF CATALYSIS
2016
ISSN0253-9837
DOI10.1016/S1872-2067(15)60969-X
Volume37Issue:1Pages:193-198
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Applied ; Chemistry, Physical ; Engineering, Chemical
WOS Research AreaChemistry ; Engineering
WOS KeywordH BOND ACTIVATION ; LOW-TEMPERATURE ; COBALT SPINEL ; DFT ; NANOCRYSTALS ; MOLECULES ; CATALYSTS ; OXIDE ; N2O ; DECOMPOSITION
AbstractLow-temperature CO oxidation has attracted extensive interest in heterogeneous catalysis because of the potential applications in fuel cells, air cleaning, and automotive emission reduction. In the present study, theoretical investigations have been performed using density functional theory to elucidate the crystal plane effect and structure sensitivity of Co3O4 nano-catalysts toward catalyzing CO oxidation. It is shown that the surface Co-O ion pairs are the active site for CO oxidation on the Co3O4 surface. Because of stronger CO adsorption and easier removal of lattice oxygen ions, the Co3O4(011) surface is shown to be more reactive for CO oxidation than the Co3O4(001) surface, which is consistent with previous experimental results. By comparing the reaction pathways at different sites on each surface, we have further elucidated the nature of the crystal plane effect on Co3O4 surfaces and attributed the reactivity to the surface reducibility. Our results suggest that CO oxidation catalyzed by Co3O4 nanocrystals has a strong crystal plane effect and structure sensitivity. Lowering the vacancy formation energy of the oxide surface is key for high CO oxidation reactivity. (C) 2016, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000368043100022
PublisherSCIENCE PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/171491
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi, Jun
Affiliation1.Tsinghua Univ, Minist Educ, Dept Chem, Beijing 100084, Peoples R China
2.Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Wang, Yang-Gang,Yang, Xiao-Feng,Li, Jun. Theoretical studies of CO oxidation with lattice oxygen on Co3O4 surfaces[J]. CHINESE JOURNAL OF CATALYSIS,2016,37(1):193-198.
APA Wang, Yang-Gang,Yang, Xiao-Feng,&Li, Jun.(2016).Theoretical studies of CO oxidation with lattice oxygen on Co3O4 surfaces.CHINESE JOURNAL OF CATALYSIS,37(1),193-198.
MLA Wang, Yang-Gang,et al."Theoretical studies of CO oxidation with lattice oxygen on Co3O4 surfaces".CHINESE JOURNAL OF CATALYSIS 37.1(2016):193-198.
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