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dc.contributor.author
López Corral, Ignacio
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Piriz, Sebastián
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Faccio, Ricardo
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Juan, Alfredo
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Avena, Marcelo Javier
dc.date.available
2018-08-15T22:11:05Z
dc.date.issued
2016-09
dc.identifier.citation
López Corral, Ignacio; Piriz, Sebastián; Faccio, Ricardo; Juan, Alfredo; Avena, Marcelo Javier; A van der Waals DFT study of PtH2 systems absorbed on pristine and defective graphene; Elsevier Science; Applied Surface Science; 382; 9-2016; 80-87
dc.identifier.issn
0169-4332
dc.identifier.uri
http://hdl.handle.net/11336/55802
dc.description.abstract
We used a density functional that incorporates van der Waals interactions to study hydrogen adsorption onto Pt atoms attached to carbon-vacancies on graphene layers, considering molecular and dissociated hydrogen-platinum coordination structures. PtH2 complexes adsorbed on several sites of pristine graphene were also studied for comparison. Our results indicate that both a Kubas-type dihydrogen complex and a classic hydride without H-H bond are the preferential PtH2 systems on the vacancy site of graphene. In contrast, the Kubas complex is unstable onto pristine graphene and the hydride is obtained at all adsorption sites. Our simulations suggest that the C-vacancy decreases the reactivity of the metal decoration, allowing a non-dissociative hydrogen adsorption. The H2 molecule is oriented almost perpendicular to the outermost C-Pt bond, interacting also with the graphene surface through σ-H and π-C states. This stabilization of the Kubas-type complex could play a very important role for hydrogen storage in Pt-decorated carbon adsorbents with vacancies.
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-nd/2.5/ar/
dc.subject
Graphene
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Hydrogen Storage
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Kubas
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Van Der Waals
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Otras Ciencias Físicas
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
A van der Waals DFT study of PtH2 systems absorbed on pristine and defective graphene
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-08-10T17:46:19Z
dc.journal.volume
382
dc.journal.pagination
80-87
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: López Corral, Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
dc.description.fil
Fil: Piriz, Sebastián. Universidad de la República; Uruguay
dc.description.fil
Fil: Faccio, Ricardo. Universidad de la República; Uruguay
dc.description.fil
Fil: Juan, Alfredo. 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: Avena, Marcelo Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
dc.journal.title
Applied Surface Science
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S016943321630798X
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.apsusc.2016.04.057
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