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dc.contributor.author
Simonetti, Sandra Isabel
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dc.contributor.author
Canto, C.
dc.date.available
2020-01-15T20:52:58Z
dc.date.issued
2012-10-31
dc.identifier.citation
Simonetti, Sandra Isabel; Canto, C.; A model for atomic hydrogen-bimetal interactions; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 37; 19; 31-10-2012; 14730-14734
dc.identifier.issn
0360-3199
dc.identifier.uri
http://hdl.handle.net/11336/94847
dc.description.abstract
The adsorption of atomic H on the bimetallic FeNi(111) surface has been studied by ASED-MO tight binding calculations. The energy of the system was calculated by the atom superposition and electron delocalization molecular orbital (ASED-MO) method. Seven H locations on the alloy surface were selected and the hydrogen atom was positioned in their energy minima configurations. By ASED-MO calculations, the H atom presents its most stable position when it bonds on top Fe atom at 1.5 Å and, on bridge Fe-Fe at 0.7 Å, respectively. In these cases, the strength of the local Fe-Fe bond decreases 12% and 33% of its original bulk value, respectively. As a consequence of Fe-H interaction, a decohesion mechanism in the Fe-Fe bond could be evidenced. On the other hand, the Fe-Ni and Ni-Ni superficial bonds are slightly modified between 0.4 and 2%. A discussion based on electronic structure studies using the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves is presented.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Pergamon-Elsevier Science Ltd
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ALLOY
dc.subject
HYDROGEN
dc.subject
IRON
dc.subject
MODELLING STUDIES
dc.subject
NICKEL
dc.subject.classification
Ingeniería de los Materiales
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dc.subject.classification
Ingeniería de los Materiales
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dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
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dc.title
A model for atomic hydrogen-bimetal interactions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-11-21T16:55:28Z
dc.journal.volume
37
dc.journal.number
19
dc.journal.pagination
14730-14734
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. Universidad Nacional del Sur; Argentina
dc.description.fil
Fil: C. Canto. Universidad Autonoma de Campeche; México
dc.journal.title
International Journal of Hydrogen Energy
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0360319911027807
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.ijhydene.2011.12.087
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