Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/165806
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dc.contributor.authorManadé, Montserrat-
dc.contributor.authorViñes Solana, Francesc-
dc.contributor.authorGil, Adrià-
dc.contributor.authorIllas i Riera, Francesc-
dc.date.accessioned2020-06-16T11:35:29Z-
dc.date.available2020-06-16T11:35:29Z-
dc.date.issued2018-02-07-
dc.identifier.issn1463-9076-
dc.identifier.urihttp://hdl.handle.net/2445/165806-
dc.description.abstractThe attachment of H-2 to the full set of transition metal (TM) adatoms supported on graphene is studied by using density functional theory. Methodology validation calculations on the interactions of H-2 with benzene and graphene show that any of the vdW corrections under study, the Grimme D2, D3, D3 with Becke-Jonson damping (D3BJ), and Tkatchenko-Scheffler methods, applied on the PBE functional, are similarly accurate in describing such subtle interactions, with an accuracy of almost 2 kJ mol(-1) compared to experiments. The PBE-D3 results show that H-2 physisorbs on especially stable d(5) or d(10) TMs. In other 5d metals, and the rightmost 3d and 4d ones, H-2 dissociates, and only for Y, Mn, Fe, and Zr the H-2 binds strongly enough for its storage in the so-called Kubas mode, where the H-2 bond is sensibly elongated. Other metals (Co, Ni, Ru, Rh and Pd) feature also an elongated Kubas mode, interesting as well for H-2 storage. Sc and Ti display a Kubas modes especially suited, given their lightness, for meeting the gravimetric requirements. The H-2 interactions with TM adatoms imply a TM -> H-2 charge transfer, although the magnetic moment of the system tends to remain intact, except for the early 5d TMs, where the unpaired electron transfer seems to be associated with the H-2 bond breakage.-
dc.format.extent12 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherRoyal Society of Chemistry-
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1039/c7cp07995h-
dc.relation.ispartofPhysical Chemistry Chemical Physics, 2018, vol. 20, num. 5, p. 3819-3830-
dc.relation.urihttps://doi.org/10.1039/c7cp07995h-
dc.rights(c) Manadé, Montserrat et al., 2018-
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)-
dc.subject.classificationAbsorció de gasos-
dc.subject.classificationTeoria del funcional de densitat-
dc.subject.otherAbsorption of gases-
dc.subject.otherDensity functionals-
dc.titleOn the H-2 interactions with transition metal adatoms supported on graphene: a systematic density functional study-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/acceptedVersion-
dc.identifier.idgrec678184-
dc.date.updated2020-06-16T11:35:29Z-
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Publicacions de projectes de recerca finançats per la UE

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