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

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Vargas-fuentes, Crisa López, Núria
Description	Author Affiliation: López N ( Institute of Chemical Research of Catalonia, ICIQ, Av. Països Catalans 16, 43007 Tarragona, Spain. nlopez@iciq.es);
Abstract	Hydrogenation of alkyne – alkene 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 .
ISSN	13597345
Volume Number	48
Journal	Chemical Communications
Issue Number	10
e-ISSN	1364548X
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2012-01-01
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Alkynes Chemistry Quantum Theory Alkenes Hydrogenation Journal Article Research Support, Non-U.S. Gov't Review
Content Type	Text
Resource Type	Article
Subject	Ceramics and Composites Chemistry Surfaces, Coatings and Films Materials Chemistry Metals and Alloys Electronic, Optical and Magnetic Materials Catalysis

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