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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