Título :	BTEX adsorption on TiO2 anatase and rutile surfaces : DFT functionals
Autor :	Vargas, Marcos dos Reis Castro, Elton Anderson Santos de Politi, José Roberto dos Santos Gargano, Ricardo Martins, José Batista Lopes
Assunto::	Absorção Onda plana BTEX
Fecha de publicación :	2019
Editorial :	Springer
Citación :	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.
Abstract:	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.
metadata.dc.description.unidade:	Instituto de Química (IQ)
DOI:	https://doi.org/10.1007/s00894-019-4027-2
metadata.dc.relation.publisherversion:	https://link.springer.com/article/10.1007/s00894-019-4027-2
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