BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals
Marcos Dos Reis Vargas
1, 2
,
Elton A S De Castro
3
,
José R Dos S Politi
1
,
Ricardo Gargano
4
,
J.B.L. Martins
1, 5
3
State University of Goiás, Formosa, Brazil
|
Publication type: Journal Article
Publication date: 2019-04-27
scimago Q3
wos Q3
SJR: 0.376
CiteScore: 3.8
Impact factor: 2.5
ISSN: 16102940, 09485023
PubMed ID:
31030259
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Computational Theory and Mathematics
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.
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Total citations:
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Citations from 2025:
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GOST
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Dos Reis Vargas M. et al. BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals // Journal of Molecular Modeling. 2019. Vol. 25. No. 5. 137
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Dos Reis Vargas M., De Castro E. A. S., Politi J. R. D. S., Gargano R., Martins J. BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals // Journal of Molecular Modeling. 2019. Vol. 25. No. 5. 137
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TY - JOUR
DO - 10.1007/s00894-019-4027-2
UR - https://doi.org/10.1007/s00894-019-4027-2
TI - BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals
T2 - Journal of Molecular Modeling
AU - Dos Reis Vargas, Marcos
AU - De Castro, Elton A S
AU - Politi, José R Dos S
AU - Gargano, Ricardo
AU - Martins, J.B.L.
PY - 2019
DA - 2019/04/27
PB - Springer Nature
IS - 5
VL - 25
PMID - 31030259
SN - 1610-2940
SN - 0948-5023
ER -
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@article{2019_Dos Reis Vargas,
author = {Marcos Dos Reis Vargas and Elton A S De Castro and José R Dos S Politi and Ricardo Gargano and J.B.L. Martins},
title = {BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals},
journal = {Journal of Molecular Modeling},
year = {2019},
volume = {25},
publisher = {Springer Nature},
month = {apr},
url = {https://doi.org/10.1007/s00894-019-4027-2},
number = {5},
pages = {137},
doi = {10.1007/s00894-019-4027-2}
}