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题名: Dehydrogenation of propylene mediated by CeVO4+: An interesting example for the chemistry of binary Ce-V transition-metal oxide cluster cations
作者: Ma, Jia-Bi1; Xu, Lin-Lin1; Meng, Jing-Heng2; He, Sheng-Gui2
关键词: Mass spectrometry ; Density functional theory ; Atomic clusters ; Reaction mechanisms ; Cerium-vanadium oxide
刊名: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
发表日期: 2016-04-25
卷: 401, 页:39-45
收录类别: SCI
英文摘要: Laser-ablation-generated cerium-vanadium oxide cluster cations CeVO4+ were mass-selected by applying a quadrupole mass filter, and reacted with propylene in a linear ion trap reactor at ambient conditions. Time-of-flight mass spectrometry and density functional theory calculations were used to characterize the cluster reactions. The CeVO4+ cluster has a closed-shell electronic structure, and is reactive toward propylene leading to the formation of CeVO3C3H4+/H2O and CeVO4C3H6+. The computed results indicate that this reaction involves the occurrence of spin conversions (singlet -> triplet), and a new mechanism of dehydrogenation of alkenes, which is different from the reported ones, was proposed. Compared with another closed-shell cluster V3O7+, possessing the similar mass with CeVO4+, the heteronuclear oxide cluster cations show higher reactivity toward propylene. The computational results are in good agreement with the experimental observations. This work provides insights into nature of active sites and reaction mechanisms in related condensed-phase systems at a molecular level. (C) 2016 Elsevier B.V. All rights reserved.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/36085
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, Key Lab Cluster Sci, Sch Chem, 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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