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http://hdl.handle.net/2445/165806
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DC Field | Value | Language |
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dc.contributor.author | Manadé, Montserrat | - |
dc.contributor.author | Viñes Solana, Francesc | - |
dc.contributor.author | Gil, Adrià | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2020-06-16T11:35:29Z | - |
dc.date.available | 2020-06-16T11:35:29Z | - |
dc.date.issued | 2018-02-07 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/2445/165806 | - |
dc.description.abstract | The 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.extent | 12 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1039/c7cp07995h | - |
dc.relation.ispartof | Physical Chemistry Chemical Physics, 2018, vol. 20, num. 5, p. 3819-3830 | - |
dc.relation.uri | https://doi.org/10.1039/c7cp07995h | - |
dc.rights | (c) Manadé, Montserrat et al., 2018 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Absorció de gasos | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.other | Absorption of gases | - |
dc.subject.other | Density functionals | - |
dc.title | On the H-2 interactions with transition metal adatoms supported on graphene: a systematic density functional study | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 678184 | - |
dc.date.updated | 2020-06-16T11:35:29Z | - |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD | - |
dc.rights.accessRights | info: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 |
Files in This Item:
File | Description | Size | Format | |
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678184.pdf | 6.33 MB | Adobe PDF | View/Open |
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