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The unexpected and novel pathway determined here by DFT is utilized for a microkinetic model of the formation of CO and CO2 from methylidyne. Besides investigating known oxidation pathways on rhodium, such as decomposition of CH and subsequent oxidation of the decomposition products, new pathways such as direct reaction of methylidyne and oxygen toward a surface aldyhyde-type species and the decomposition of this species are considered.
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Publication for Stewart Clark An unexpected pathway for the catalytic oxidation of methylidyne on Rh, its partial and full oxidation as well as its surface mobility, by means of plane-wave density functional theory (DFT) calculations.