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题名: Methane Activation Mediated by a Series of Cerium-Vanadium Bimetallic Oxide Cluster Cations: Tuning Reactivity by Doping
作者: Ma, Jia-Bi1; Meng, Jing-Heng2; He, Sheng-Gui2
关键词: cluster compounds ; density functional calculations ; mass spectrometry ; methane ; radical ions
刊名: CHEMPHYSCHEM
发表日期: 2016-04-18
卷: 17, 期:8, 页:1112-1118
收录类别: SCI
英文摘要: The reactions of cerium-vanadium cluster cations CexVyOz + with CH4 are investigated by time-of-flight mass spectrometry and density functional theory calculations. (CeO2)(m)(V2O5)(n)+ clusters (m = 1,2, n = 1-5; m = 3, n = 1-4) with dimensions up to nanosize can abstract one hydrogen atom from CH4. The theoretical study indicates that there are two types of active species in (CeO2)(m)(V2O5)(n) +, V[(O-t)(2)](center dot) and [(O-b)(2)CeOt](center dot) (O-t and O-b represent terminal and bridging oxygen atoms, respectively); the former is less reactive than the latter. The experimentally observed size-dependent reactivities can be rationalized by considering the different active species and mechanisms. Interestingly, the reactivity of the (CeO2)(m)(V2O5)(n) + clusters falls between those of (CeO2)(2-4) + and (V2O5)(1-5) + in terms of C-H bond activation, thus the nature of the active species and the cluster reactivity can be effectively tuned by doping.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/36079
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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作者单位: 1.Beijing Inst Technol, Inst Chem Phys, Sch Chem, Key Lab Cluster Sci, Beijing 100081, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
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