Mostrar el registro sencillo del ítem
dc.contributor.author
Amaya Roncancio, Sebastian
dc.contributor.author
Reinaudi, Luis
dc.contributor.author
Giménez, María Cecilia
dc.date.available
2020-09-26T23:43:28Z
dc.date.issued
2020-09
dc.identifier.citation
Amaya Roncancio, Sebastian; Reinaudi, Luis; Giménez, María Cecilia; Adsorption and dissociation of CO on metal clusters; Elsevier Ltd; Materials Today Communications; 24; 9-2020; 1-11; 101158
dc.identifier.issn
2352-4928
dc.identifier.uri
http://hdl.handle.net/11336/114929
dc.description.abstract
Adsorption and dissociation of carbon monoxide on metal clusters M13 (M = Ag, Co, Cu, Fe, Ni and Ru), has been studied. Structure stabilities of metal clusters, adsorption sites, adsorption energies and the activation energies for the dissociation of CO were determined using density functional theory. Cohesive and binding energies of metal atoms in M13 clusters of studied metals were calculated, showing the different strength interaction of metal atoms in each particle. Three active adsorption sites on the M13 particles studied have been identified, showing that CO adsorption with covalent nature can occur on different sites depending of the metal cluster. Charge density difference in the M13-CO interaction on all the adsorption sites of all metal clusters showed a strong accumulation of charge density in the M[sbnd]C bonding. Of the group of metal cluster modeled, Ru13, Cu13 and Co13 present higher adsorption energies. On the other hand, Fe13, Co13 and Ru13 present lower activation energies. In all cases, endothermic behavior of CO dissociation was observed. The initial stages of CO interaction with several metal clusters, in comparison with metal surfaces, is presented.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Ltd
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CO ADSORPTION
dc.subject
CO DISSOCIATION
dc.subject
METAL CLUSTER
dc.subject
DFT CALCULATION
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Adsorption and dissociation of CO on metal clusters
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-07-22T15:40:44Z
dc.journal.volume
24
dc.journal.pagination
1-11; 101158
dc.journal.pais
Países Bajos
dc.description.fil
Fil: Amaya Roncancio, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
dc.description.fil
Fil: Reinaudi, Luis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
dc.description.fil
Fil: Giménez, María Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
dc.journal.title
Materials Today Communications
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S2352492820308278
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.mtcomm.2020.101158
Archivos asociados