A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage

Autores
Verdinelli, Valeria; Juan, Alfredo; Marchetti, Jorge Mario; German, Estefania
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
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
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
Fil: Marchetti, Jorge Mario. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Norwegian University of Life Sciences; Noruega
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
Materia
Dft
Hydrogen
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/62287
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usageVerdinelli, ValeriaJuan, AlfredoMarchetti, Jorge MarioGerman, EstefaniaDftHydrogenhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The 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.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; ArgentinaFil: 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; ArgentinaFil: Marchetti, Jorge Mario. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Norwegian University of Life Sciences; NoruegaFil: 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; ArgentinaRoyal Society of Chemistry2016-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/62287Verdinelli, 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; 73566-735752046-2069CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C6RA12964Ainfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA12964Ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:14:11Zoai:ri.conicet.gov.ar:11336/62287instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:14:11.764CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage
title A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage
spellingShingle A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage
Verdinelli, Valeria
Dft
Hydrogen
title_short A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage
title_full A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage
title_fullStr A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage
title_full_unstemmed A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage
title_sort A microscopic level insight into Pt doped TiZn (001) surface for hydrogen energy storage usage
dc.creator.none.fl_str_mv Verdinelli, Valeria
Juan, Alfredo
Marchetti, Jorge Mario
German, Estefania
author Verdinelli, Valeria
author_facet Verdinelli, Valeria
Juan, Alfredo
Marchetti, Jorge Mario
German, Estefania
author_role author
author2 Juan, Alfredo
Marchetti, Jorge Mario
German, Estefania
author2_role author
author
author
dc.subject.none.fl_str_mv Dft
Hydrogen
topic Dft
Hydrogen
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
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
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
Fil: Marchetti, Jorge Mario. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Norwegian University of Life Sciences; Noruega
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
description 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.
publishDate 2016
dc.date.none.fl_str_mv 2016-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/62287
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
2046-2069
CONICET Digital
CONICET
url http://hdl.handle.net/11336/62287
identifier_str_mv 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
2046-2069
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/C6RA12964A
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA12964A
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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