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ADSORPTION OF THIOPHENE ON N-DOPED TiO₂/MoS₂ NANOCOMPOSITES INVESTIGATED BY VAN DER WAALS CORRECTED DENSITY FUNCTIONAL THEORY

AMIRALI ABBASI

Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran

Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran

Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran

E-mail Address: [email protected]

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and

JABER JAHANBIN SARDROODI

Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran

Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran

Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran

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https://doi.org/10.1142/S0218625X18500385Cited by:4 (Source: Crossref)

Abstract

Comparison of structural and electronic properties between pristine and N-doped titanium dioxide-(TiO₂)/molybdenum disulfide (MoS₂) nanocomposites and their effects on the adsorption of thiophene molecule were performed using density functional theory calculations. To correctly estimate the adsorption energies, the van der Waals interactions were taken into account in the calculations. On the TiO₂/MoS₂ nanocomposite, thiophene molecule tends to be strongly adsorbed by its sulfur atom. The five-fold coordinated titanium atom of TiO₂ was found to be an active binding site for thiophene adsorption. The results suggest that the thiophene molecule has not any mutual interaction with MoS₂ nanosheet. The electronic structures of the complex systems are discussed in terms of the density of states and molecular orbitals of the thiophene molecules adsorbed to the TiO₂/MoS₂ nanocomposites. It was also found that the doping of nitrogen atom is conductive to the interaction of thiophene with nanocomposite. Thus, it can be concluded that the interaction of thiophene with N-doped TiO₂/MoS₂ nanocomposite is more energetically favorable than the interaction with undoped nanocomposite. The sensing capability of TiO₂/MoS₂ toward thiophene detection was greatly increased upon nitrogen doping. These processes ultimately lead to the strong adsorption of thiophene on the N-doped TiO₂/MoS₂ nanocomposites, indicating potential applicability of these nanocomposites as novel gas sensors.

Keywords:

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