Journal
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
Volume 354, Issue -, Pages 105-112Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.ijms.2013.06.004
Keywords
Mass spectrometry; Density functional computations; Oxygen-centered radicals; Reaction mechanisms; Hydrogen atom transfer; Vanadium oxide
Funding
- Chinese Academy of Sciences [KJCX2-EW-H01]
- National Natural Science Foundation of China [20933008, 21203208, 21273247]
- Major Research Plan of China [2011CB932302, 2013CB834603]
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The reactivity of mass-selected V4O10+ cluster ions toward hydrocarbon molecules including CH4, C2H4, and C2H6 was explored in the references case by case. Herein, further systematic studies on the reactions of V4O10+ with simple inorganic and organic molecules (H-2, CO, CH4, C2H2, C2H4, and C2H6) are presented. The vanadium oxide cluster ions are prepared by laser ablation and the V4O10+ clusters are selected by a quadrupole mass filter and interacted with the simple molecules in a hexapole reaction cell. The reactant and product ions are detected by a reflectron time-of-flight mass spectrometer. Hydrogen and oxygen atom transfer reactions are observed. Density functional theory calculations are carried out for the reaction mechanism of V4O10+ + H-2. The oxygen atom transfer (OAT) channel V4O10+ + H-2 -> V4O9+ + H2O is much more exothermic than the hydrogen atom transfer (HAT) channel V4O10+ + H-2 -> V4O10+ + H whereas the former is less favorable than the later in terms of the reaction kinetics. The computational result is in good agreement with the experiment that the HAT (H-2 splitting) rather than the OAT (water formation) is observed for V4O10+ + H-2. (C) 2013 Elsevier B.V. All rights reserved.
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