BTEX adsorption on TiO2 anatase and rutile surfaces : DFT functionals

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorVargas, Marcos dos Reis-
Autor(es): dc.creatorCastro, Elton Anderson Santos de-
Autor(es): dc.creatorPoliti, José Roberto dos Santos-
Autor(es): dc.creatorGargano, Ricardo-
Autor(es): dc.creatorMartins, José Batista Lopes-
Data de aceite: dc.date.accessioned2021-10-14T18:35:00Z-
Data de disponibilização: dc.date.available2021-10-14T18:35:00Z-
Data de envio: dc.date.issued2019-11-28-
Data de envio: dc.date.issued2019-11-28-
Data de envio: dc.date.issued2019-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/35903-
Fonte completa do material: dc.identifierhttps://doi.org/10.1007/s00894-019-4027-2-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/635092-
Descrição: dc.descriptionBenzene, toluene, ethylbenzene, and xylenes are volatile hydrocarbons known as BTEX, which present concerns about environmental problems. Density functional theory (DFT) functionals were used for the BTEX gas phase adsorption on TiO2 (110) of rutile and (101) of anatase surfaces. Dispersion terms have shown the importance to treat weak interactions and were used to study these adsorptions using plane wave DFT calculations. All BTEX molecules have the same trend for the adsorption on rutile and anatase surfaces. The inclusion of dispersion terms has a significant contribution for the interaction energy. Density of states results suggest the hybridization between the d state of pentacoordinated titanium atoms (Ti5C) and carbon p states of benzene. The adsorption energy values indicate an effective interaction between the BTEX and surfaces, mainly due to the aromatic π interaction, which is present in all adsorbates. However, for p-xylene the methyl hydrogen directs the second major influence.-
Publicador: dc.publisherSpringer-
Relação: dc.relationhttps://link.springer.com/article/10.1007/s00894-019-4027-2-
Direitos: dc.rightsAcesso Restrito-
Direitos: dc.rights© Springer-Verlag GmbH Germany, part of Springer Nature 2019-
Palavras-chave: dc.subjectAbsorção-
Palavras-chave: dc.subjectOnda plana-
Palavras-chave: dc.subjectBTEX-
Título: dc.titleBTEX adsorption on TiO2 anatase and rutile surfaces : DFT functionals-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional – UNB

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