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dc.contributor.author Verdinelli, Valeria
dc.contributor.author Juan, Alfredo
dc.contributor.author Marchetti, Jorge Mario
dc.contributor.author German, Estefania
dc.date.available 2018-10-12T14:00:44Z
dc.date.issued 2016-06
dc.identifier.citation Verdinelli, Valeria; Juan, Alfredo; Marchetti, Jorge Mario; German, Estefania; A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage; Royal Society of Chemistry; RSC Advances; 6; 77; 6-2016; 73566-73575
dc.identifier.issn 2046-2069
dc.identifier.uri http://hdl.handle.net/11336/62287
dc.description.abstract The interaction of hydrogen and platinum with B2-TiZn (001) surface was studied by means of spin-polarized density functional theory (DFT) calculations. H and Pt on TiZn adsorption energies were calculated taking into account high symmetry adsorption sites. Both the adatoms prefer to be adsorbed on the hollow site where the higher coordination number allows them to minimize the repulsion among the overlapping charge densities of them and the surface. Furthermore, the influence of pre-adsorbed Pt on the H adsorption was analyzed in detail. It was found that this process is enhanced in Pt doped TiZn surface. The electronic structures and changes in the chemical bonding for both the adsorbates on the Ti alloy surface were computed by density of states (DOS) and overlap population (OP) methods, concluding that 3dx2-y2, 3dz2 and 3pz Ti, 5pz Pt orbitals play an important role in H adsorption, as well as it was deduced that the strong overlap between Pt and Ti orbitals allows H atoms to bond more effectively on the surface. Bader's analysis revealed that H and Pt act as electron acceptors, whereas surface Ti-atoms act as electron donors during the H adsorption process.
dc.format application/pdf
dc.language.iso eng
dc.publisher Royal Society of Chemistry
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject DFT
dc.subject hydrogen
dc.subject.classification Astronomía
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2018-10-08T17:58:27Z
dc.journal.volume 6
dc.journal.number 77
dc.journal.pagination 73566-73575
dc.journal.pais Reino Unido
dc.journal.ciudad Cambridge
dc.description.fil Fil: Verdinelli, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.description.fil Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.description.fil Fil: Marchetti, Jorge Mario. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Norwegian University of Life Sciences; Noruega
dc.description.fil Fil: German, Estefania. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.journal.title RSC Advances
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1039/C6RA12964A
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA12964A
dc.conicet.fuente Elsevier


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)