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Issue 10, 2012
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Promoters in the hydrogenation of alkynes in mixtures: insights from density functional theory

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Abstract

Hydrogenation of alkynealkene mixtures of small sized hydrocarbons has been traditionally performed with Pd-based catalysts modified by a second metal. Over the last few years, this hydrogenation process has become a thriving field to understand selective processes that might be applicable to more complex molecules, for instance those derived from biomass. We summarize here the large body of experimental and open industrial documents to show the properties of different catalytic formulations, we concentrated on the role of the secondary metals employed. We compare these results to theoretical work performed over the last few years and to our new results based on Density Functional Theory. With this insight, we illustrate how secondary compounds behave under typical reaction conditions and how the reaction conditions might affect the stability of the catalyst.

Graphical abstract: Promoters in the hydrogenation of alkynes in mixtures: insights from density functional theory

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Publication details

The article was received on 09 Aug 2011, accepted on 07 Nov 2011 and first published on 24 Nov 2011


Article type: Feature Article
DOI: 10.1039/C1CC14922A
Citation: Chem. Commun., 2012,48, 1379-1391

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    Promoters in the hydrogenation of alkynes in mixtures: insights from density functional theory

    N. López and C. Vargas-Fuentes, Chem. Commun., 2012, 48, 1379
    DOI: 10.1039/C1CC14922A

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