Experimental and Theoretical Study of Hydrogen Atom Abstraction from Ethylene by Stoichiometric Zirconium Oxide Clusters

The reactions of cationic zirconium oxide clusters Zr_xO_y⁺ with ethylene (C₂H₄) were inves-tigated by using a time-of-flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source. Some hydrogen containing products (ZrO₂)_xH⁺ (x=1～4) were observed after the reaction. The density functional theory calculations indicate that apart from the common oxygen transfer reaction channel, the hydrogen abstraction channel can also occur in (ZrO₂)_x⁺+C₂H₄, which supports that the observed (ZrO₂)_xH⁺ may be due to (ZrO₂)_x⁺+C₂H₄→(ZrO₂)_xH⁺+C₂H₃. The rate constants of different reaction channels were also calculated by Rice-Ramsberger-Kassel-Marcus theory.