C–O cleavage of aromatic oxygenates over ruthenium catalysts. A computational study of reactions at step sites
文献情報
Alexander Genest, Armando Borgna
We studied the C–O cleavage of phenolate and catecholate at step sites of a Ru catalyst using periodic DFT methods at the GGA level. Both C–O scission steps are associated with activation barriers of about 75 kJ mol−1, hence are significantly more facile than the analogous reactions on Ru terraces. With these computational results, we offer an interpretation of recent experiments on the hydrodeoxygenation of guaiacol (2-methoxyphenol) over Ru/C. We hypothesize that the experimentally observed dependency of the product selectivity on the H2 pressure is related to the availability of step sites on a Ru catalyst.
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