BTEX adsorption on TiO2 anatase and rutile surfaces : DFT functionals

Vargas, Marcos dos Reis; Castro, Elton Anderson Santos de; Politi, José Roberto dos Santos; Gargano, Ricardo; Martins, José Batista Lopes

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Vargas, Marcos dos Reis	-
dc.contributor.author	Castro, Elton Anderson Santos de	-
dc.contributor.author	Politi, José Roberto dos Santos	-
dc.contributor.author	Gargano, Ricardo	-
dc.contributor.author	Martins, José Batista Lopes	-
dc.date.accessioned	2019-11-29T15:57:44Z	-
dc.date.available	2019-11-29T15:57:44Z	-
dc.date.issued	2019	-
dc.identifier.citation	VARGAS, Marcos dos Reis; CASTRO, Elton A. S.; Politi, José R. dos S.; GARGANO, Ricardo; MARTINS, JOÃO B. L. BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals. Journal of Molecular Modeling, v. 25, n. 137. DOI: https://doi.org/10.1007/s00894-019-4027-2.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/35903	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Springer	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	BTEX adsorption on TiO2 anatase and rutile surfaces : DFT functionals	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Absorção	pt_BR
dc.subject.keyword	Onda plana	pt_BR
dc.subject.keyword	BTEX	pt_BR
dc.identifier.doi	https://doi.org/10.1007/s00894-019-4027-2	pt_BR
dc.relation.publisherversion	https://link.springer.com/article/10.1007/s00894-019-4027-2	pt_BR
dc.description.abstract1	Benzene, 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.	pt_BR
dc.rights.holder	© Springer-Verlag GmbH Germany, part of Springer Nature 2019	-
dc.description.unidade	Instituto de Química (IQ)	pt_BR
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