Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 23, Pages 15324-15330Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp01027f
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Funding
- International Graduate School of Science and Engineering at Technische Universitat Munchen
- A*STAR Research Attachment Program by the A*STAR Graduate Academy
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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 H-2 pressure is related to the availability of step sites on a Ru catalyst.
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