Mostrar el registro sencillo del ítem

dc.contributor.authorLebon, Alexandre
dc.contributor.authorAguilera del Toro, Rodrigo Humberto 
dc.contributor.authorGallego, Luis Javier
dc.contributor.authorVega Hierro, Andrés 
dc.date.accessioned2019-07-08T11:16:35Z
dc.date.available2019-07-08T11:16:35Z
dc.date.issued2019
dc.identifier.citationInternational Journal of Hydrogen Energy, 2019, vol. 44, n. 2. p. 1021-1033es
dc.identifier.issn0360-3199es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/36732
dc.descriptionProducción Científicaes
dc.description.abstractWe performed standard and van der Waals-corrected density functional theory calculations to investigate the hydrogen storage capacity of a phase of borophene with Pmmn symmetry and nonzero thickness. This borophene sheet (Pmmn8) has 8 atoms in its unit cell and is more stable than the planar sheet and that the corrugated Pmmn2 sheet (2 atoms in the unit cell). Our results show that, in pristine form, the Pmmn8 sheet is not suited for hydrogen storage applications. However, decoration with Li atoms and strain increase the hydrogen storage ability of the sheet. We performed also a detailed quantum chemical topological analysis that shows that the B-Li interaction in the hydrogenated Li-decorated Pmmn8 sheet is ionic. Our results for the adsorption of H2 on the Li-decorated Pmmn8 sheet are compared with those obtained for the adsorption of H2 on Ti-decorated zigzag graphene nanoribbons.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherElsevieres
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subject.classificationHydrogen storagees
dc.subject.classificationAlmacenamiento de hidrógenoes
dc.subject.classificationQuantum topological chemistryes
dc.subject.classificationQuímica cuántica topológicaes
dc.subject.classificationDensity functional theoryes
dc.subject.classificationTeoría del funcional de densidades
dc.titleLi-decorated Pmmn8 phase of borophene for hydrogen storage. A van der Waals corrected density-functional theory studyes
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder©2018 Hydrogen Energy Publications LLCes
dc.identifier.doihttps://doi.org/10.1016/j.ijhydene.2018.10.241es
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S0360319918335493es
dc.peerreviewedSIes
dc.description.projectMinisterio de Ciencia, Innovación y Universidades (Project FIS2014-59279-P)es
dc.description.projectJunta de Castilla y León (Project VA124G18)es
dc.description.projectXunta de Galicia (AGRUP2015/11, ED 431E2018-08 and GRC ED431C)es
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.type.hasVersioninfo:eu-repo/semantics/submittedVersiones


Ficheros en el ítem

Thumbnail

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem