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Issue 2, 2014
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Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces

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Abstract

The effects of liquid water, n-octane, and n-butanol on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces have been studied from first principles. We developed a microkinetic model for the hydrodeoxygenation and studied the reaction mechanism at a temperature of 473 K. Our model predicts that for all reaction media, decarbonylation pathways are favored over decarboxylation pathways. However, in the presence of polar solvents like water, decarboxylation routes become competitive with decarbonylation routes. The activity of the Pd surface varies as a function of the environment as follows: water > n-butanol > octane ≈ gas phase. Finally, a sensitivity analysis of our models suggests that both C–OH and C–H bond cleavages control the overall rate of the catalyst in all environments and are likely to be activity descriptors for the hydrodeoxygenation of organic acids.

Graphical abstract: Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces

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Publication details

The article was received on 10 Jul 2013, accepted on 16 Aug 2013 and first published on 16 Aug 2013


Article type: Paper
DOI: 10.1039/C3GC41368C
Citation: Green Chem., 2014,16, 605-616
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    Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces

    S. Behtash, J. Lu, M. Faheem and A. Heyden, Green Chem., 2014, 16, 605
    DOI: 10.1039/C3GC41368C

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