BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals

被引：0
作者：
Marcos dos Reis Vargas
Elton A. S. de Castro
José R. dos S. Politi
Ricardo Gargano
João B. L. Martins
机构：
[1] University of Brasilia,Institute of Chemistry
[2] Federal Institute of Goiás,Institute of Physics
[3] State University of Goiás,Instituto de Química
[4] University of Brasilia,undefined
[5] Universidade de Brasília,undefined
来源：
Journal of Molecular Modeling | 2019年 / 25卷
关键词：
Adsorption; Plane wave; BTEX;
D O I：
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学科分类号：
摘要：
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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