An Unexpected Pathway for the Catalytic Oxidation of Methylidyne on Rh{111} as a Route to Syngas

摘要: This study investigates the adsorption properties of methylidyne (CH) on Rh{111}, its partial and full oxidation as well surface mobility, by means plane-wave density functional theory (DFT) calculations. Besides investigating known pathways rhodium, such decomposition CH subsequent products, new direct reaction oxygen toward a aldyhyde-type species this are considered. The unexpected novel pathway determined here DFT is utilized for microkinetic model formation CO CO2 from methylidyne. A comparison with experimental data shows that our mechanism can indeed describe observations. strongly suggests alternative route main conversion