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Context <p>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.</p> Methods <p>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.</p>

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Adsorption of dibenzothiophene on N-doped TiO₂ system: a DFT and molecular dynamics study

  • 期刊论文

  • 发表日期：

    2026年1月3日

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  • Dilan Nawzad Mamakhan,
  • Nabil Adil Fakhre

摘要

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.