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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/restrictedAccess
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


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Atribución-NoComercial-SinDerivadas 2.5 Argentina (CC BY-NC-ND 2.5 AR)