Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction

Authors
Pascucci, Bruno; Otero, Guadalupe Sol; Belelli, Patricia Gabriela; Illas, F.; Branda, Maria Marta
Publication Year
2014
Language
English
Format
article
Status
Published version
Description
The reactivity of Cu, Ag, and Au nanoparticles and of the corresponding (111) surfaces of these elements toward CO oxidation and NO2 reduction has been investigated by means of DFT and DFT-D calculations. The co-adsorption energies of CO and O on Ag and Au surfaces are smaller than that corresponding to Cu surface but the oxidation reaction is energetically more favored for the heavier metals. The adsorption energy of NO2, Eads, is about 50 % larger on nanoparticles than on the metal perfect surfaces, following the almost general rule stating that the lower coordinated sites are those where the interaction is the largest. Interestingly for the co-adsorption and oxidation of CO an increase of reactivity is found for the Au nanoparticles, which is attributed to the large number of low coordinated sites due to the specific shape of this nanoparticle induced by the adsorbates.
Fil: Pascucci, Bruno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Otero, Guadalupe Sol. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Belelli, Patricia Gabriela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Illas, F.. Universidad de Barcelona; España
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Subject
Nanoparticles
CO
NO2
Au
Ag
Nano-materiales
Nanotecnología
INGENIERÍAS Y TECNOLOGÍAS
Access level
Restricted access
License
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repository
CONICET Digital (CONICET)
Institution
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identifier
oai:ri.conicet.gov.ar:11336/29780