Exploration of the catalytic oxidation of ethylene with N2O mediated by atomic alkaline-earth metal cations

The catalytic oxidation of ethylene by N2O mediated by atomic alkaline-earth metal cations has been investigated both experimentally and theoretically. An ICP/SIFT tandem mass spectrometer was employed to measure the kinetics and product distributions of the reactions of CaO+, SrO+ and BaO+ with ethylene. Together with previous measurements of the kinetics of the oxidation reactions of Ca+, Sr+ and Ba+ with N2O, these results allow an evaluation of the catalytic oxidation of ethylene by these atomic cations via O-atom transfer. Potential energy surfaces were explored with Ca+ as a catalyst using density functional theory for the formation of three possible isomers of oxidized ethylene: acetaldehyde, ethylene oxide and ethenol.