How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxides
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10773/24931 |
Resumo: | Conversion films based on layered double hydroxides constitute an important and environmentally friendly technology for the corrosion protection of aeronautical structures. Unfortunately, the morphology of layered double hydroxide (LDH) conversion films is still not well understood. In the present work, the structure and driving forces behind the morphology of zinc−aluminum LDH conversion films on aluminum alloy 2024 (AA2024) are explained from the perspective of molecular modeling. Since LDH particles are the core structures of LDH conversion films, the first step in this work was to understand the relation between structure and morphology of the particles themselves and the single-layer nanosheets that constitute them. Results regarding LDH’s crystallites, particles, and conversion films obtained using X-ray diffraction (XRD), dynamic light scattering (DLS), scanning electron microscopy (SEM), and atomic force microscopy (AFM) are interpreted using periodic model density functional theory (DFT) calculations. On the basis of the understanding of the formation of LDH particles and their exfoliation to obtain single-layer nanosheets, for the first time, LDH conversion films have been modeled using periodic model DFT. The results point to a preferential orientation of the cationic layers perpendicular to the surface, thus explaining the film morphology (SEM and AFM) and providing a rational for their crystallization process. |
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How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxidesConversion films based on layered double hydroxides constitute an important and environmentally friendly technology for the corrosion protection of aeronautical structures. Unfortunately, the morphology of layered double hydroxide (LDH) conversion films is still not well understood. In the present work, the structure and driving forces behind the morphology of zinc−aluminum LDH conversion films on aluminum alloy 2024 (AA2024) are explained from the perspective of molecular modeling. Since LDH particles are the core structures of LDH conversion films, the first step in this work was to understand the relation between structure and morphology of the particles themselves and the single-layer nanosheets that constitute them. Results regarding LDH’s crystallites, particles, and conversion films obtained using X-ray diffraction (XRD), dynamic light scattering (DLS), scanning electron microscopy (SEM), and atomic force microscopy (AFM) are interpreted using periodic model density functional theory (DFT) calculations. On the basis of the understanding of the formation of LDH particles and their exfoliation to obtain single-layer nanosheets, for the first time, LDH conversion films have been modeled using periodic model DFT. The results point to a preferential orientation of the cationic layers perpendicular to the surface, thus explaining the film morphology (SEM and AFM) and providing a rational for their crystallization process.American Chemical Society2017-01-01T00:00:00Z2017-01-01T00:00:00Z2017info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/24931eng1932-744710.1021/acs.jpcc.6b10860Galvão, Tiago L. P.Neves, Cristina S.Zheludkevich, Mikhail L.Gomes, José R. B.Tedim, JoãoFerreira, Mário G. S.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-02-22T11:48:45Zoai:ria.ua.pt:10773/24931Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T02:58:27.159545Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxides |
title |
How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxides |
spellingShingle |
How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxides Galvão, Tiago L. P. |
title_short |
How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxides |
title_full |
How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxides |
title_fullStr |
How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxides |
title_full_unstemmed |
How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxides |
title_sort |
How density functional theory surface energies may explain the morphology of particles, nanosheets, and conversion films based on layered double hydroxides |
author |
Galvão, Tiago L. P. |
author_facet |
Galvão, Tiago L. P. Neves, Cristina S. Zheludkevich, Mikhail L. Gomes, José R. B. Tedim, João Ferreira, Mário G. S. |
author_role |
author |
author2 |
Neves, Cristina S. Zheludkevich, Mikhail L. Gomes, José R. B. Tedim, João Ferreira, Mário G. S. |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Galvão, Tiago L. P. Neves, Cristina S. Zheludkevich, Mikhail L. Gomes, José R. B. Tedim, João Ferreira, Mário G. S. |
description |
Conversion films based on layered double hydroxides constitute an important and environmentally friendly technology for the corrosion protection of aeronautical structures. Unfortunately, the morphology of layered double hydroxide (LDH) conversion films is still not well understood. In the present work, the structure and driving forces behind the morphology of zinc−aluminum LDH conversion films on aluminum alloy 2024 (AA2024) are explained from the perspective of molecular modeling. Since LDH particles are the core structures of LDH conversion films, the first step in this work was to understand the relation between structure and morphology of the particles themselves and the single-layer nanosheets that constitute them. Results regarding LDH’s crystallites, particles, and conversion films obtained using X-ray diffraction (XRD), dynamic light scattering (DLS), scanning electron microscopy (SEM), and atomic force microscopy (AFM) are interpreted using periodic model density functional theory (DFT) calculations. On the basis of the understanding of the formation of LDH particles and their exfoliation to obtain single-layer nanosheets, for the first time, LDH conversion films have been modeled using periodic model DFT. The results point to a preferential orientation of the cationic layers perpendicular to the surface, thus explaining the film morphology (SEM and AFM) and providing a rational for their crystallization process. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-01-01T00:00:00Z 2017-01-01T00:00:00Z 2017 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10773/24931 |
url |
http://hdl.handle.net/10773/24931 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
1932-7447 10.1021/acs.jpcc.6b10860 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
American Chemical Society |
publisher.none.fl_str_mv |
American Chemical Society |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799137638989430784 |