Mostrar el registro sencillo del ítem
dc.contributor.author
Otero, Guadalupe Sol
dc.contributor.author
Pascucci, Bruno
dc.contributor.author
Branda, Maria Marta
dc.contributor.author
Miotto, R.
dc.contributor.author
Belelli, Patricia Gabriela
dc.date.available
2018-10-11T20:49:35Z
dc.date.issued
2016-11
dc.identifier.citation
Otero, Guadalupe Sol; Pascucci, Bruno; Branda, Maria Marta; Miotto, R.; Belelli, Patricia Gabriela; Evaluating the size of Fe nanoparticles for ammonia adsorption and dehydrogenation; Elsevier Science; Computacional Materials Science; 124; 11-2016; 220-227
dc.identifier.issn
0927-0256
dc.identifier.uri
http://hdl.handle.net/11336/62259
dc.description.abstract
The interaction of NH3 with different Fe clusters and nanoparticles was evaluated using a periodic density functional theory method. The preferred adsorption sites, adsorption energies of NH3, the transition states and the corresponding activation energies of the first NH3 dehydrogenation reaction on different small Fe nanoparticles were compared with those obtained for bare Fe(1 1 1) and Fe(1 1 1) with an adatom. On seven clusters investigated (Fe16, Fe22, Fe32, Fe59, Fe80, Fe113 and Fe190), NH3 was found to adsorb on top sites, while the NH2 and H products adsorb on bridge and hollow sites, respectively. Higher NH3 adsorption energies were obtained and the dehydrogenation reaction was found to be more exothermic when the size of clusters increases. Although similar activation barriers were found for different nanoparticles and bare surfaces, the NH3 first dehydrogenation is favored when the size of nanoclusters increases.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Ammonia Dehydrogenation
dc.subject
Dft
dc.subject
Iron
dc.subject
Nanoclusters
dc.subject.classification
Astronomía
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Evaluating the size of Fe nanoparticles for ammonia adsorption and dehydrogenation
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-10-08T17:58:44Z
dc.journal.volume
124
dc.journal.pagination
220-227
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
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
dc.description.fil
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
dc.description.fil
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
dc.description.fil
Fil: Miotto, R.. Universidade Federal do ABC; Brasil
dc.description.fil
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
dc.journal.title
Computacional Materials Science
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.commatsci.2016.07.040
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025616303676
Archivos asociados