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Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of CenO2n+1- (n=1-21)
Wu, Xiao-Nan1,2; Ding, Xun-Lei1; Bai, Shu-Ming1,2; Xu, Bo1,2; He, Sheng-Gui1; Shi, Qiang1
2011-07-14
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume115Issue:27Pages:13329-13337
AbstractReactions of cerium oxide cluster anions with carbon monoxide are investigated by time-of-flight mass spectrometry and density functional theory computations aided with molecular dynamics simulations. Interesting size-dependent reactivity of the CenO2n+1- cluster series with n = 1-21 is observed: (1) the small n = 1-3 clusters have no or very low reactivity toward CO, (2) the large n = 4-21 clusters can oxidize CO to produce CO2, and (3) the n = 4 (Ce4O9-), 6 (Ce6O13-), 7 (Ce7O15-), and 12 (Ce12O25-) clusters have relatively higher reactivity than their neighboring systems Ce3O7-, Ce5O11-, Ce8O17-, etc. Theoretical study indicates that the CenO2n+1- clusters contain oxygen-centered radicals (O-center dot) and the nature of the spin density distributions within the clusters controls the experimentally observed size-dependent reactivity. The experiment and theory in this study suggest that the metal oxide clusters as large as Ce21O43 can contain the reactive O-center dot centers, at which the size may be large enough to mimic related active sites in condensed phase catalysts. Oxidation of CO by O-2 at low temperature is of widespread importance and reactive oxygen species including O-center dot are usually;involved: The nature of the O-center dot radicals is demonstrated to be able to further address the goodness of nanocrystalline CeO2 in the low-termperautre CO oxidation.
DOI10.1021/jp202077s
Indexed BySCI
Language英语
WOS IDWOS:000292479700027
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:63[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73946
Collection中国科学院化学研究所
Corresponding AuthorHe, Sheng-Gui
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Wu, Xiao-Nan,Ding, Xun-Lei,Bai, Shu-Ming,et al. Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of CenO2n+1- (n=1-21)[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(27):13329-13337.
APA Wu, Xiao-Nan,Ding, Xun-Lei,Bai, Shu-Ming,Xu, Bo,He, Sheng-Gui,&Shi, Qiang.(2011).Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of CenO2n+1- (n=1-21).JOURNAL OF PHYSICAL CHEMISTRY C,115(27),13329-13337.
MLA Wu, Xiao-Nan,et al."Experimental and Theoretical Study of the Reactions between Cerium Oxide Cluster Anions and Carbon Monoxide: Size-Dependent Reactivity of CenO2n+1- (n=1-21)".JOURNAL OF PHYSICAL CHEMISTRY C 115.27(2011):13329-13337.
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