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dc.contributor.author
German, Estefania
dc.contributor.author
Gebauer, Verónica
dc.date.available
2018-10-30T17:52:31Z
dc.date.issued
2016-12-05
dc.identifier.citation
German, Estefania; Gebauer, Verónica; Hydrogen divacancy diffusion: A new perspective on H migration in MgH2 materials for energy storage; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 19; 2; 5-12-2016; 1174-1180
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/63310
dc.description.abstract
The formation and diffusion of pairs of hydrogen vacancies (divacancies) in magnesium hydride is modeled using density functional theory. Compared to the commonly studied case of single hydrogen vacancies, it is found that divacancies are energetically favored over two isolated vacancies. Also, as a function of the diffusion axis considered, the calculated diffusion barriers of divacancies are either smaller or of comparable magnitude with respect to the diffusion barriers of a single vacancy. These findings shed new light on hydrogen transport in MgH2, which is of crucial importance to understand the kinetics of hydrogen take-up and release in this storage material.
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
Hydrogen
dc.subject
Storage
dc.subject
Vacancy
dc.subject
Dft
dc.subject.classification
Física Atómica, Molecular y Química
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Hydrogen divacancy diffusion: A new perspective on H migration in MgH2 materials for energy storage
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-10-22T17:59:02Z
dc.journal.volume
19
dc.journal.number
2
dc.journal.pagination
1174-1180
dc.journal.pais
Reino Unido
dc.journal.ciudad
Cambridge
dc.description.fil
Fil: German, Estefania. The Abdus Salam; Italia. 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: Gebauer, Verónica. The Abdus Salam; Italia
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2017/cp/c6cp05993g#!divAbstract
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/c6cp05993g
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