IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
CHxO and CHx species (x = 1-3) on a palladium nanoparticle representing model catalysts
Autor/es:
S. M. KOZLOV; G.F. CABEZA; K. M. NEYMAN
Lugar:
Santiago de Compostela
Reunión:
Congreso; Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS - WATOC 2011; 2011
Institución organizadora:
World Association of Theoretical and Computational Chemists
Resumen:
The present computational study deals with the adsorption of CH3, CH2, CH, CH2OH, CH3O, CH2O and CHO species on a nanoparticle Pd79 that mimics a Pd catalyst model experimentally investigated. We quantify structural, energetic and vibrational parameters of these adsorption complexes and analyse their dependence on the adsorption site. Most of the considered low coordinated adsorption sites are found to be favoured by 20-50 kJ/mol over the sites on (111) facets. Some of the studied species have distinguishable vibra­tional parameters at different adsorption sites of the model nanoparticle, making possible spectroscopic characterization of respective adsorption complexes.