Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000100051 |
Resumo: | Surfaces properties of TiO2 in the brookite phase and the lithium diffusion are studied using density functional theory (DFT) and interatomic potential simulations. Simulations predict that the brookite surfaces have a higher intrinsic Lewis acidity compared to the other polymorphs due to the presence of four coordinated Ti atoms on the surface in contrast to the most stable surfaces of anatase and rutile which have five coordinated Ti surface atoms. The surface reactivity of the brookite is then expected to be higher for catalysis. The (210) surface is the most stable calculated surface and some experimental morphologies have been revisited. Regarding Li intercalation, the migration occurs along the c-direction and open channel surfaces are desired, therefore particles exposing the (001) surface. Those differences on chemical/physical properties highlight the importance to control the nanoparticle shapes for a given application. |
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Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2density functional theoryinteratomic potentialssurface propertiesmorphologieslithium batterySurfaces properties of TiO2 in the brookite phase and the lithium diffusion are studied using density functional theory (DFT) and interatomic potential simulations. Simulations predict that the brookite surfaces have a higher intrinsic Lewis acidity compared to the other polymorphs due to the presence of four coordinated Ti atoms on the surface in contrast to the most stable surfaces of anatase and rutile which have five coordinated Ti surface atoms. The surface reactivity of the brookite is then expected to be higher for catalysis. The (210) surface is the most stable calculated surface and some experimental morphologies have been revisited. Regarding Li intercalation, the migration occurs along the c-direction and open channel surfaces are desired, therefore particles exposing the (001) surface. Those differences on chemical/physical properties highlight the importance to control the nanoparticle shapes for a given application.Sociedade Brasileira de Química2020-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000100051Journal of the Brazilian Chemical Society v.31 n.1 2020reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0103-5053.20190123info:eu-repo/semantics/openAccessArrouvel,CorinneParker,Stephen Charleseng2020-06-05T00:00:00Zoai:scielo:S0103-50532020000100051Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2020-06-05T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2 |
title |
Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2 |
spellingShingle |
Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2 Arrouvel,Corinne density functional theory interatomic potentials surface properties morphologies lithium battery |
title_short |
Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2 |
title_full |
Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2 |
title_fullStr |
Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2 |
title_full_unstemmed |
Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2 |
title_sort |
Investigating Surface Properties and Lithium Diffusion in Brookite-TiO2 |
author |
Arrouvel,Corinne |
author_facet |
Arrouvel,Corinne Parker,Stephen Charles |
author_role |
author |
author2 |
Parker,Stephen Charles |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Arrouvel,Corinne Parker,Stephen Charles |
dc.subject.por.fl_str_mv |
density functional theory interatomic potentials surface properties morphologies lithium battery |
topic |
density functional theory interatomic potentials surface properties morphologies lithium battery |
description |
Surfaces properties of TiO2 in the brookite phase and the lithium diffusion are studied using density functional theory (DFT) and interatomic potential simulations. Simulations predict that the brookite surfaces have a higher intrinsic Lewis acidity compared to the other polymorphs due to the presence of four coordinated Ti atoms on the surface in contrast to the most stable surfaces of anatase and rutile which have five coordinated Ti surface atoms. The surface reactivity of the brookite is then expected to be higher for catalysis. The (210) surface is the most stable calculated surface and some experimental morphologies have been revisited. Regarding Li intercalation, the migration occurs along the c-direction and open channel surfaces are desired, therefore particles exposing the (001) surface. Those differences on chemical/physical properties highlight the importance to control the nanoparticle shapes for a given application. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000100051 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000100051 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0103-5053.20190123 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.31 n.1 2020 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318182536577024 |