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• W2332556918 endingPage "3289" @default.
• W2332556918 startingPage "3282" @default.
• W2332556918 abstract "The potential energy surface (PES) corresponding to the Co+-mediated oxidation of ethane by N2O has been investigated by using density functional theory (DFT). After initial N2O reduction by Co+ to CoO+, ethane oxidation by the nascent oxide involves C–H activation followed by two possible pathways, i.e., C–O coupling accounting for ethanol, Co+-mediated β–H shift giving the energetically favorable product of CoC2H4+ + H2O, with minor CoOH2+ + C2H4. CoC2H4+ could react with another N2O to yield (C2H4)Co+O, which could subsequently undergo a cyclization mechanism accounting for acetaldehyde and oxirane and/or a direct H-abstraction mechansim for ethenol. Loss of oxirane and ethenol is hampered by respective endothermicity and high kinetics barrier, whereas acetaldehyde elimination is much energetically favorable. CoOH2+ could facilely react with N2O to form OCoOH2+, rather than Co(OH)2+ or CoO+." @default.
• W2332556918 created "2016-06-24" @default.
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• W2332556918 date "2012-03-15" @default.
• W2332556918 modified "2023-10-14" @default.
• W2332556918 title "On the Gas-Phase Co⁺-Mediated Oxidation of Ethane by N₂O: A Mechanistic Study" @default.
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• W2332556918 doi "https://doi.org/10.1021/jp300211v" @default.
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• W2332556918 hasPublicationYear "2012" @default.
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