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http://hdl.handle.net/2445/127770
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DC Field | Value | Language |
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dc.contributor.author | Piñero, Juan José | - |
dc.contributor.author | Ramírez, Pedro J. | - |
dc.contributor.author | Bromley, Stefan Thomas | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.contributor.author | Viñes Solana, Francesc | - |
dc.contributor.author | Rodríguez, José A. | - |
dc.date.accessioned | 2019-01-31T12:21:45Z | - |
dc.date.available | 2019-11-15T06:10:18Z | - |
dc.date.issued | 2018-11-15 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/2445/127770 | - |
dc.description.abstract | The catalyzed dissociation of molecular hydrogen on the surfaces of diverse materials is currently widely studied due to its importance in a broad range of hydrogenation reactions that convert noxious exhaust products and/or greenhouse gases into added-value greener products such as methanol. In the search for viable replacements for expensive late transition metal catalysts TiC has been increasingly investigated as a potential catalyst for H2 dissociation. Here, we report on a combination of experiments and density functional theory calculations on the well-defined TiC(001) surface revealing that multiple H and H2 species are available on this substrate, with different binding configurations and adsorption energies. Our calculations predict an initial occupancy of H atoms on surface C atom sites, which then enables the subsequent stabilization of H atoms on top of surface Ti atoms. Further H2 can be also molecularly adsorbed over Ti sites. These theoretical predictions are in full accordance with information extracted from X-ray photoemission spectroscopy and temperature-programmed desorption experiments. The experimental results show that at high coverages of hydrogen there is a reconstruction of the TiC(001) surface which facilitates the binding of the adsorbate. | - |
dc.format.extent | 27 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpcc.8b07340 | - |
dc.relation.ispartof | Journal of Physical Chemistry C, 2018, vol. 122 , num. 49, p. 28013-28020 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jpcc.8b07340 | - |
dc.rights | (c) American Chemical Society , 2018 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Hidrogenació | - |
dc.subject.classification | Metalls de transició | - |
dc.subject.classification | Catàlisi | - |
dc.subject.classification | Química de superfícies | - |
dc.subject.other | Hydrogenation | - |
dc.subject.other | Transition metals | - |
dc.subject.other | Catalysis | - |
dc.subject.other | Surface chemistry | - |
dc.title | Diversity of adsorbed hydrogen on the TiC (001) surface at high coverages | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 683384 | - |
dc.date.updated | 2019-01-31T12:21:46Z | - |
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) |
Files in This Item:
File | Description | Size | Format | |
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683384.pdf | 6.3 MB | Adobe PDF | View/Open |
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