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Issue 4, 2011
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Stability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles

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Abstract

The hydrogenolysis reaction catalyzed by a transition metal solid catalyst is a potential way to transform glycerol to 1,2-propylene glycol or 1,3-propylene glycol, two important chemicals. We explore the thermodynamic profile of this reaction from first principle simulation, comparing Ni, Rh and Pd catalysts modeled by (111) surfaces. The stability of adsorbed reactants, dehydrated intermediates, and hydrogenated propylene glycol is compared, with a special focus on the factors controlling the selectivity of the reaction. From a global thermodynamic view point, the formation of 1,2-propylene glycol is favored, and in addition the most stable intermediates in the gas phase (acetol and 1,2-aldol) lead to the formation of this product. The metal catalyst has three roles. First it stabilizes the dehydrated intermediates and renders the dehydration more exothermic. Second, the adsorption on the surface modifies the relative stability of the dehydrated intermediates, with implications on the reaction selectivity. Third it catalyses the hydrogenation step, leading to propylene glycol.

Graphical abstract: Stability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles

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Publication details

The article was received on 11 Jun 2010, accepted on 21 Oct 2010 and first published on 25 Nov 2010


Article type: Paper
DOI: 10.1039/C0CP00858C
Citation: Phys. Chem. Chem. Phys., 2011,13, 1448-1456
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    Stability of intermediates in the glycerol hydrogenolysis on transition metal catalysts from first principles

    D. Coll, F. Delbecq, Y. Aray and P. Sautet, Phys. Chem. Chem. Phys., 2011, 13, 1448
    DOI: 10.1039/C0CP00858C

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