Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/112844
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dc.contributor.authorPosada Pérez, Sergio-
dc.contributor.authorViñes Solana, Francesc-
dc.contributor.authorValero Montero, Rosendo-
dc.contributor.authorRodríguez, José A.-
dc.contributor.authorIllas i Riera, Francesc-
dc.date.accessioned2017-06-26T07:54:00Z-
dc.date.available2018-10-03T05:10:21Z-
dc.date.issued2016-10-03-
dc.identifier.issn0039-6028-
dc.identifier.urihttp://hdl.handle.net/2445/112844-
dc.description.abstractMolybdenum carbides are increasingly used in heterogeneously catalyzed hydrogenation reactions, which imply the adsorption and dissociation of molecular hydrogen. Here a systematic density functional theory based study, including or excluding dispersion terms, concerning the interaction and stability of H2 with cubic δ-MoC(001) and orthorhombic β-Mo2C(001) surfaces is presented. In the latter case the two possible C or Mo terminations are considered. In addition, different situations for the H covered surfaces are examined. Computational results including dispersive forces predict as essentially spontaneous dissociation of H2 on β-Mo2C(001) independently of the surface termination, whereas on δ-MoC(001) molecular hydrogen dissociation implies a small but noticeable energy barrier. Furthermore, the ab initio thermodynamics formalism has been used to compare the stability of different H coverages. Finally, core level binding energies and vibrational frequencies are presented with the aim to assist the interpretation of yet unavailable data from X-ray photoelectron and infrared spectroscopies.-
dc.format.extent9 p.-
dc.format.mimetypeapplication/pdf-
dc.language.isoeng-
dc.publisherElsevier B.V.-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2016.10.001-
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1016/j.susc.2016.10.001-
dc.relation.ispartofSurface Science, 2016, vol. 656, p. 24-32-
dc.relation.urihttps://doi.org/10.1016/j.susc.2016.10.001-
dc.rightscc-by-nc-nd (c) Elsevier B.V., 2016-
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es-
dc.subject.classificationEspectroscòpia infraroja-
dc.subject.classificationCarburs-
dc.subject.classificationDissociació (Química)-
dc.subject.classificationHidrogenació-
dc.subject.classificationTermodinàmica-
dc.subject.classificationFísica nuclear-
dc.subject.otherInfrared spectroscopy-
dc.subject.otherCarbides-
dc.subject.otherDissociation-
dc.subject.otherHydrogenation-
dc.subject.otherThermodynamics-
dc.subject.otherNuclear physics-
dc.titleAdsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfaces-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/acceptedVersion-
dc.identifier.idgrec671065-
dc.date.updated2017-06-26T07:54:00Z-
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD-
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess-
Appears in Collections:Publicacions de projectes de recerca finançats per la UE
Articles publicats en revistes (Ciència dels Materials i Química Física)

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