Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles
Autor(a) principal: | |
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Data de Publicação: | 2023 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.apsusc.2022.155321 http://hdl.handle.net/11449/246196 |
Resumo: | Recently, the knowledge of surface-dependent properties has attracted a lot of attention since it is crucial for materials functionalization based on the morphological control of nanoparticles (NPs). This study describes the surface-dependent properties and morphological transformation routes of rutile germanium dioxide (r-GeO2) using the density functional theory (DFT) and the Wulff construction procedure. The calculations revealed the following order of relative surface stability: (1 1 0) > (1 0 0) > (3 2 1) > (3 1 1) > (2 0 1) > (2 1 1) > (1 0 1) > (1 0 3) > (0 0 1) > (1 1 1), with the Ge-O bonds being attributed to Ge4p-O2p and Ge4s-O2p interactions. The results demonstrate that the different coordination breakages on the outermost polyhedra are related to atomic charges, band gap, relative stability, and Fermi energy. Additionally, a map of the morphological transformation routes and the band alignment were elaborated, showing that cubic, octahedral, or hexadecahedral morphologies can have photocatalytic activity for H2 production via water splitting. The methodology and results reported herein can help target the synthesis and functionalization of rutile-type materials. |
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Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticlesDFTGermanium dioxideMorphologyRutileWulffRecently, the knowledge of surface-dependent properties has attracted a lot of attention since it is crucial for materials functionalization based on the morphological control of nanoparticles (NPs). This study describes the surface-dependent properties and morphological transformation routes of rutile germanium dioxide (r-GeO2) using the density functional theory (DFT) and the Wulff construction procedure. The calculations revealed the following order of relative surface stability: (1 1 0) > (1 0 0) > (3 2 1) > (3 1 1) > (2 0 1) > (2 1 1) > (1 0 1) > (1 0 3) > (0 0 1) > (1 1 1), with the Ge-O bonds being attributed to Ge4p-O2p and Ge4s-O2p interactions. The results demonstrate that the different coordination breakages on the outermost polyhedra are related to atomic charges, band gap, relative stability, and Fermi energy. Additionally, a map of the morphological transformation routes and the band alignment were elaborated, showing that cubic, octahedral, or hexadecahedral morphologies can have photocatalytic activity for H2 production via water splitting. The methodology and results reported herein can help target the synthesis and functionalization of rutile-type materials.Modeling and Molecular Simulation Group São Paulo State University, 17033-360, SPDepartment of Materials Engineering Federal University of Rio Grande do Norte, 59078-970Chemistry Institute Federal University of Rio Grande do Norte, 59078-970, RNGraduate Program in Materials Science and Engineering Center for Technology Development Federal University of Pelotas, 96010-610, RSModeling and Molecular Simulation Group São Paulo State University, 17033-360, SPUniversidade Estadual Paulista (UNESP)Federal University of Rio Grande do NorteFederal University of PelotasLaranjeira, José A.S. [UNESP]Azevedo, Sérgio A. [UNESP]Fabris, Guilherme S.L.Albuquerque, Anderson R.Ferrer, Mateus M.Sambrano, Julio R. [UNESP]2023-07-29T12:34:17Z2023-07-29T12:34:17Z2023-01-30info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.apsusc.2022.155321Applied Surface Science, v. 609.0169-4332http://hdl.handle.net/11449/24619610.1016/j.apsusc.2022.1553212-s2.0-85140900201Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengApplied Surface Scienceinfo:eu-repo/semantics/openAccess2023-07-29T12:34:17Zoai:repositorio.unesp.br:11449/246196Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462023-07-29T12:34:17Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles |
title |
Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles |
spellingShingle |
Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles Laranjeira, José A.S. [UNESP] DFT Germanium dioxide Morphology Rutile Wulff |
title_short |
Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles |
title_full |
Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles |
title_fullStr |
Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles |
title_full_unstemmed |
Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles |
title_sort |
Surface-dependent properties and morphological transformations of rutile GeO2 nanoparticles |
author |
Laranjeira, José A.S. [UNESP] |
author_facet |
Laranjeira, José A.S. [UNESP] Azevedo, Sérgio A. [UNESP] Fabris, Guilherme S.L. Albuquerque, Anderson R. Ferrer, Mateus M. Sambrano, Julio R. [UNESP] |
author_role |
author |
author2 |
Azevedo, Sérgio A. [UNESP] Fabris, Guilherme S.L. Albuquerque, Anderson R. Ferrer, Mateus M. Sambrano, Julio R. [UNESP] |
author2_role |
author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (UNESP) Federal University of Rio Grande do Norte Federal University of Pelotas |
dc.contributor.author.fl_str_mv |
Laranjeira, José A.S. [UNESP] Azevedo, Sérgio A. [UNESP] Fabris, Guilherme S.L. Albuquerque, Anderson R. Ferrer, Mateus M. Sambrano, Julio R. [UNESP] |
dc.subject.por.fl_str_mv |
DFT Germanium dioxide Morphology Rutile Wulff |
topic |
DFT Germanium dioxide Morphology Rutile Wulff |
description |
Recently, the knowledge of surface-dependent properties has attracted a lot of attention since it is crucial for materials functionalization based on the morphological control of nanoparticles (NPs). This study describes the surface-dependent properties and morphological transformation routes of rutile germanium dioxide (r-GeO2) using the density functional theory (DFT) and the Wulff construction procedure. The calculations revealed the following order of relative surface stability: (1 1 0) > (1 0 0) > (3 2 1) > (3 1 1) > (2 0 1) > (2 1 1) > (1 0 1) > (1 0 3) > (0 0 1) > (1 1 1), with the Ge-O bonds being attributed to Ge4p-O2p and Ge4s-O2p interactions. The results demonstrate that the different coordination breakages on the outermost polyhedra are related to atomic charges, band gap, relative stability, and Fermi energy. Additionally, a map of the morphological transformation routes and the band alignment were elaborated, showing that cubic, octahedral, or hexadecahedral morphologies can have photocatalytic activity for H2 production via water splitting. The methodology and results reported herein can help target the synthesis and functionalization of rutile-type materials. |
publishDate |
2023 |
dc.date.none.fl_str_mv |
2023-07-29T12:34:17Z 2023-07-29T12:34:17Z 2023-01-30 |
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://dx.doi.org/10.1016/j.apsusc.2022.155321 Applied Surface Science, v. 609. 0169-4332 http://hdl.handle.net/11449/246196 10.1016/j.apsusc.2022.155321 2-s2.0-85140900201 |
url |
http://dx.doi.org/10.1016/j.apsusc.2022.155321 http://hdl.handle.net/11449/246196 |
identifier_str_mv |
Applied Surface Science, v. 609. 0169-4332 10.1016/j.apsusc.2022.155321 2-s2.0-85140900201 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Applied Surface Science |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1799965199830089728 |