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Adsorption of the methoxy radical on clean and on low oxygen precovered Ru(0001) metallic surfaces has been studied by density-functional theory cluster calculations. Methoxy is predicted to be preferentially chemisorbed on both hollow sites (hcp and fcc) of such surfaces, and adopts an upright orientation (C 3ν local symmetry). Such prediction is supported by the good agreement found between...
A combined reflection-absorption infrared spectroscopy (RAIRS) and theoretical study on methoxide adsorbed on clean Ru(001) enabled to interpret the C-H stretching region of the spectrum. The Fermi resonance between the fundamental stretching modes and the overtones of the deformations has been analyzed. Density functional cluster model calculations (DFT) showed that methoxide adsorbs preferentially...
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