Issue 2, 2014

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

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

Additions and corrections

Article information

Article type
Paper
Submitted
10 Jul 2013
Accepted
16 Aug 2013
First published
16 Aug 2013

Green Chem., 2014,16, 605-616

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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