Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts

This computational study deals with the adsorption of CH3, CH2, CH, CH2OH, CH3O, CH2O and CHO species on a nanoparticle Pd79 that mimics experimentally investigated model Pd catalysts. 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 (1 1 1) 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. Fil: Kozlov, Sergey M.. Universidad de Barcelona; España Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina Fil: Neyman, Konstantin M.. Institució Catalana de Recerca i Estudis Avançats; España