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dc.contributor.author
Kozlov, Sergey M.  
dc.contributor.author
Cabeza, Gabriela Fernanda  
dc.contributor.author
Neyman, Konstantin M.  
dc.date.available
2020-05-06T22:36:11Z  
dc.date.issued
2011-04-11  
dc.identifier.citation
Kozlov, Sergey M.; Cabeza, Gabriela Fernanda; Neyman, Konstantin M.; Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts; Elsevier Science; Chemical Physics Letters; 506; 1-3; 11-4-2011; 92-97  
dc.identifier.issn
0009-2614  
dc.identifier.uri
http://hdl.handle.net/11336/104454  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
PALLADIUM  
dc.subject
NANOPARTICLE  
dc.subject
VIBRATIONS  
dc.subject
DFT  
dc.subject.classification
Otras Nanotecnología  
dc.subject.classification
Nanotecnología  
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS  
dc.title
Bonding and vibrations of CHxO and CHx species (x=1–3) on a palladium nanoparticle representing model catalysts  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2020-04-17T14:34:07Z  
dc.journal.volume
506  
dc.journal.number
1-3  
dc.journal.pagination
92-97  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Kozlov, Sergey M.. Universidad de Barcelona; España  
dc.description.fil
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  
dc.description.fil
Fil: Neyman, Konstantin M.. Institució Catalana de Recerca i Estudis Avançats; España  
dc.journal.title
Chemical Physics Letters  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0009261411002375  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2011.02.061