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dc.contributor.author
Ao, Z. M.
dc.contributor.author
Hernandez Nieves, Alexander David
dc.contributor.author
Peeters, F. M.
dc.contributor.author
Li, S.
dc.date.available
2017-01-12T21:10:14Z
dc.date.issued
2012-01
dc.identifier.citation
Ao, Z. M. ; Hernandez Nieves, Alexander David; Peeters, F. M. ; Li, S. ; The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene; Royal Society Of Chemistry; Physical Chemistry Chemical Physics; 14; 4; 1-2012; 1463-1467
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/11259
dc.description.abstract
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society Of Chemistry
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Graphene
dc.subject
Ab Initio
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Diffusion
dc.subject.classification
Física de los Materiales Condensados
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped 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
2017-01-06T20:03:34Z
dc.journal.volume
14
dc.journal.number
4
dc.journal.pagination
1463-1467
dc.journal.pais
Reino Unido
dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Ao, Z. M.. University Of New South Wales; Australia
dc.description.fil
Fil: Hernandez Nieves, Alexander David. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Investigación y Aplicaciones No Nucleares. Gerencia de Física (Centro Atómico Bariloche); Argentina. Universiteit Antwerpen; Bélgica
dc.description.fil
Fil: Peeters, F. M.. Universiteit Antwerpen; Bélgica
dc.description.fil
Fil: Li, S.. University Of New South Wales; Australia
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/C1CP23153G#!divAbstract
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/c1cp23153g
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