Mostrar el registro sencillo del ítem
dc.contributor.author
Canto, G.
dc.contributor.author
Salazar Ehuan, I.
dc.contributor.author
González Sánchez, J.
dc.contributor.author
Tapia, A.
dc.contributor.author
Quijano, R.
dc.contributor.author
Simonetti, Sandra Isabel
dc.date.available
2017-12-06T21:40:21Z
dc.date.issued
2014-01
dc.identifier.citation
Canto, G.; Salazar Ehuan, I.; González Sánchez, J.; Tapia, A.; Quijano, R.; et al.; Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell; Elsevier; International Journal of Hydrogen Energy; 39; 16; 1-2014; 8744-8748
dc.identifier.issn
0360-3199
dc.identifier.uri
http://hdl.handle.net/11336/29894
dc.description.abstract
Calculations using the SIESTA code have been performed to study the location of one and two hydrogens in a vacancy zone of a Fe50Ni50 cell. H debilitates the original metal–metal bonds by forming strong interactions with the metallic matrix. The Fe–H interaction is stronger than the Ni–H interaction. The H–metal exchange contributes to this process. After first H atom adsorption, the strength of the nearest Fe–Fe, Fe–Ni and Ni–Ni bonds decreases to about 89%, 15% and 1%, respectively. Then, the Fe–Fe bond is the most affected. The adsorption of an additional H atom modified the metal–metal strength in a lesser percent. Then, no additional decohesion is observed in the metallic bonds when two H atoms are present but in this case more metallic bonds are affected. The H–H interaction is small; an H2 molecule is not formed in the vacancy zone of the Fe50Ni50 cell.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Hydrogen
dc.subject
Iron
dc.subject
Nickel
dc.subject.classification
Otras Ciencias Físicas
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-12-05T18:02:57Z
dc.journal.volume
39
dc.journal.number
16
dc.journal.pagination
8744-8748
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Canto, G.. Universidad Autónoma de Campeche; México
dc.description.fil
Fil: Salazar Ehuan, I.. Universidad Autónoma de Campeche; México
dc.description.fil
Fil: González Sánchez, J.. Universidad Autónoma de Campeche; México
dc.description.fil
Fil: Tapia, A.. Universidad Autónoma de Yucatán; México
dc.description.fil
Fil: Quijano, R.. Universidad Autónoma de Yucatán; México
dc.description.fil
Fil: Simonetti, Sandra Isabel. 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
International Journal of Hydrogen Energy
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.ijhydene.2013.12.039
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S036031991302973X
Archivos asociados