Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice

Detalhes bibliográficos
Autor(a) principal: Lyubchyk, Svitlana I.
Data de Publicação: 2022
Outros Autores: Lyubchyk, Sergiy B., Lyubchyk, Andriy I.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/149224
Resumo: Publisher Copyright: © 2022, V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine.
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spelling Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 latticehydrated surfacelocal potentialtotal energyyttriumzirconium dioxideElectronic, Optical and Magnetic MaterialsAtomic and Molecular Physics, and OpticsElectrical and Electronic EngineeringPublisher Copyright: © 2022, V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine.Presented in this paper is theoretical studying redistribution of electric charges in the layer of a tetragonal plate of yttrium-stabilized zirconia based on the position of yttrium atom in the crystal lattice for both dry and humid ambient atmosphere. The density functional theory with local density approximation (DFT-LDA) has been employed for this modelling. Calculations have been performed for layer-by-layer electron density distribution over the thickness of an infinite plate 001 of yttrium-stabilized tetragonal zirconium dioxide, which show that a change in the position of stabilizing yttrium atom and its symmetry in the layer leads to changing the total energy of zirconium dioxide both for the dry 001 surface and for the hydrated one. It has been ascertained that the surface charge density for the 001-surface of an infinite tetragonal zirconia plate increases in proportion to the degree of hydration.LAQV@REQUIMTERUNLyubchyk, Svitlana I.Lyubchyk, Sergiy B.Lyubchyk, Andriy I.2023-02-14T22:22:42Z20222022-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10application/pdfhttp://hdl.handle.net/10362/149224eng1560-8034PURE: 53182624https://doi.org/10.15407/spqeo25.04.362info: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:RCAAP2024-03-11T05:31:06Zoai:run.unl.pt:10362/149224Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:53:40.087706Repositório 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 Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice
title Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice
spellingShingle Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice
Lyubchyk, Svitlana I.
hydrated surface
local potential
total energy
yttrium
zirconium dioxide
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Electrical and Electronic Engineering
title_short Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice
title_full Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice
title_fullStr Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice
title_full_unstemmed Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice
title_sort Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice
author Lyubchyk, Svitlana I.
author_facet Lyubchyk, Svitlana I.
Lyubchyk, Sergiy B.
Lyubchyk, Andriy I.
author_role author
author2 Lyubchyk, Sergiy B.
Lyubchyk, Andriy I.
author2_role author
author
dc.contributor.none.fl_str_mv LAQV@REQUIMTE
RUN
dc.contributor.author.fl_str_mv Lyubchyk, Svitlana I.
Lyubchyk, Sergiy B.
Lyubchyk, Andriy I.
dc.subject.por.fl_str_mv hydrated surface
local potential
total energy
yttrium
zirconium dioxide
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Electrical and Electronic Engineering
topic hydrated surface
local potential
total energy
yttrium
zirconium dioxide
Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Electrical and Electronic Engineering
description Publisher Copyright: © 2022, V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine.
publishDate 2022
dc.date.none.fl_str_mv 2022
2022-01-01T00:00:00Z
2023-02-14T22:22:42Z
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/10362/149224
url http://hdl.handle.net/10362/149224
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1560-8034
PURE: 53182624
https://doi.org/10.15407/spqeo25.04.362
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 10
application/pdf
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
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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