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Small Gold Clusters Catalyzing the Conversion of Glycerol to Epichlorohydrin

Abstract

The conversion of glycerol to epichlorohydrin (GTE) is of high interest because the product is widely used in plastics, rubbers and adhesives; also, it contributes to disposal of the reactant glycerol, a major by-product in biodiesel production. Here we find effective catalysis by small gold clusters for the GTE reaction in water with an enhanced selectivity towards the desired product. Along with natural bond orbital (NBO) analysis rationalizing the donor-acceptor charge-transfer interactions, we illustrate the mechanism for the bond activation in the reactants and intermediate over gold cluster catalysts, and present thermodynamic and kinetic favoured reaction pathways for the dehydrochlorination in GTE processes.

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Publication details

The article was received on 06 Aug 2017, accepted on 04 Sep 2017 and first published on 04 Sep 2017


Article type: Communication
DOI: 10.1039/C7CP05324J
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Small Gold Clusters Catalyzing the Conversion of Glycerol to Epichlorohydrin

    A. M. Pembere, M. Yang and Z. Luo, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05324J

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