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BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals

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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.

Charge difference showing the system with the smallest interaction and the one with the largest interaction

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Acknowledgments

The authors are indebted to the financial support of FAPDF, CNPq, and CAPES and the computational support of CENAPAD/SP and UnB/FINEP Institute of Chemistry Computational Centre.

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Authors and Affiliations

  1. Institute of Chemistry, University of Brasilia, Brasília, DF, CEP 70904970, Brazil

    Marcos dos Reis Vargas, José R. dos S. Politi & João B. L. Martins

  2. Federal Institute of Goiás, Campus Goiânia, Goiânia, GO, 74055110, Brazil

    Marcos dos Reis Vargas

  3. State University of Goiás, Av. Universitária s/n, Formosa, GO, 73807250, Brazil

    Elton A. S. de Castro

  4. Institute of Physics, University of Brasilia, Brasília, DF, CEP 70904970, Brazil

    Ricardo Gargano

  5. Instituto de Química, Universidade de Brasília, CP 4478, Brasília, DF, 70904-970, Brazil

    João B. L. Martins

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  1. Marcos dos Reis Vargas
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dos Reis Vargas, M., de Castro, E.A.S., Politi, J.R.d.S. et al. BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals. J Mol Model 25, 137 (2019). https://doi.org/10.1007/s00894-019-4027-2

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