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http://hdl.handle.net/2445/112844
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DC Field | Value | Language |
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dc.contributor.author | Posada Pérez, Sergio | - |
dc.contributor.author | Viñes Solana, Francesc | - |
dc.contributor.author | Valero Montero, Rosendo | - |
dc.contributor.author | Rodríguez, José A. | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2017-06-26T07:54:00Z | - |
dc.date.available | 2018-10-03T05:10:21Z | - |
dc.date.issued | 2016-10-03 | - |
dc.identifier.issn | 0039-6028 | - |
dc.identifier.uri | http://hdl.handle.net/2445/112844 | - |
dc.description.abstract | Molybdenum 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.extent | 9 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | - |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2016.10.001 | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1016/j.susc.2016.10.001 | - |
dc.relation.ispartof | Surface Science, 2016, vol. 656, p. 24-32 | - |
dc.relation.uri | https://doi.org/10.1016/j.susc.2016.10.001 | - |
dc.rights | cc-by-nc-nd (c) Elsevier B.V., 2016 | - |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Espectroscòpia infraroja | - |
dc.subject.classification | Carburs | - |
dc.subject.classification | Dissociació (Química) | - |
dc.subject.classification | Hidrogenació | - |
dc.subject.classification | Termodinàmica | - |
dc.subject.classification | Física nuclear | - |
dc.subject.other | Infrared spectroscopy | - |
dc.subject.other | Carbides | - |
dc.subject.other | Dissociation | - |
dc.subject.other | Hydrogenation | - |
dc.subject.other | Thermodynamics | - |
dc.subject.other | Nuclear physics | - |
dc.title | Adsorption and dissociation of molecular hydrogen on orthorhombic β- Mo2C and cubic δ-MoC (001) surfaces | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 671065 | - |
dc.date.updated | 2017-06-26T07:54:00Z | - |
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 |
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File | Description | Size | Format | |
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671065.pdf | 6.42 MB | Adobe PDF | View/Open |
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