Adsorption of dibenzothiophene on N-doped TiO₂ system: a DFT and molecular dynamics study
Dilan Nawzad Mamakhan1,2, Nabil Adil Fakhre3,4
1Chemistry Department, Education College, Salahaddin University-Erbil, Erbil, Kurdistan Region, Iraq. delan.nawzad@garmian.edu.krd.
Context:
This study examines the adsorption behavior of dibenzothiophene (DBT) on nitrogen-doped titanium dioxide (N-doped TiO₂) to evaluate its potential in photocatalytic desulfurization. The work focuses on structural stability, charge transfer, electronic properties, and dynamic interactions of the hybrid system. The findings show that nitrogen doping reduces the TiO₂ band gap, enhances charge redistribution, and improves adsorption affinity. Molecular dynamics simulations confirm the strong thermal stability of the DBT/N-doped TiO₂ composite, while recovery time calculations highlight its rapid sensing and reusability. These results underscore the promise of N-doped TiO₂ as an efficient material for sulfur pollutant removal.
Methods:
Density functional theory (DFT) was employed to analyze adsorption energies, band structures, charge density, and non-covalent interactions, supported by Bader charge analysis. Molecular dynamics (MD) simulations were carried out to evaluate the thermal stability and dynamic behavior of the DBT/N-doped TiO₂ system.
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