Vinyl acetate synthesis on homogeneous and heterogeneous Pd-based catalysts: A theoretical analysis on the reaction mechanisms

José J. Plata, Mónica García-Mota, Ataualpa A.C. Braga, Núria López, Feliu Maseras

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12 Citations (Scopus)

Abstract

Vinyl acetate can be synthetized by both homogeneous and heterogeneous processes involving Pd atoms as reaction centers. We have determined the reaction mechanisms by means of density functional theory applied to molecular models for the homogeneous catalyst and to slabs that model the most active heterogeneous ensemble to unravel the similarities and differences in the reaction networks under these different conditions. We find that although the reaction network is similar, the rate determining step is different. Thus, direct extrapolations from organometallic chemistry to gas-phase heterogeneous catalysis should be handled with care. © 2009 American Chemical Society.
Original languageEnglish
Pages (from-to)11758-11762
JournalJournal of Physical Chemistry A
Volume113
Issue number43
DOIs
Publication statusPublished - 29 Oct 2009

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