title: Adsorption of Ethylene, Vinyl, Acetic Acid, and Acetate Species on PdAu(111) and PdAu(100) Surface Alloys: A Cluster Model Study.
abstract: The adsorption properties on PdAu surface alloys of ethylene and acetic acid molecules along with their derived vinyl and acetate surface species have been investigated by density functional theory calculations. Large clusters have been used to model second-neighbor Pd monomer pair ensembles on PdAu(100) and PdAu(111) surface alloys. Ethylene and acetic acid are weakly bonded to the Pd monomers, while vinyl and acetate are strongly bonded to both Pd and Au atoms being very stable surface species. The ligand effect of the gold atoms surrounding the Pd monomers has been shown to be stronger in the more dense PdAu(111) surface alloy. Cluster model results are in good agreement with experimental evidence providing important insight on the adsorption bonding modes, the assignment of the infrared features, and the preferred adsorption sites.
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy.
authors.forename: Ivan
authors.initials: I
authors.lastname: Rivalta
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy.
authors.forename: Gloria
authors.initials: G
authors.lastname: Mazzone
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy.
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
authors.affiliation: Dipartimento di Chimica and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MURST, Università della Calabria, I-87030 Arcavacata di Rende, Italy.
authors.forename: Emilia
authors.initials: E
authors.lastname: Sicilia