title: Vinyl acetate synthesis on homogeneous and heterogeneous Pd-based catalysts: a theoretical analysis on the reaction mechanisms.
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.
authors.affiliation: Institute of Chemical Research of Catalonia (ICIQ), 43007 Tarragona, Catalonia, Spain.
authors.forename: José J
authors.initials: JJ
authors.lastname: Plata
authors.forename: Mónica
authors.initials: M
authors.lastname: García-Mota
authors.forename: Ataualpa A C
authors.initials: AA
authors.lastname: Braga
authors.forename: Núria
authors.initials: N
authors.lastname: López
authors.forename: Feliu
authors.initials: F
authors.lastname: Maseras