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<p>The present work combines the density functional theory (DFT) and experimental approaches used to investigate the structural and dynamic properties of titanium dioxide (TiO<sub>2</sub>) nanotubes in as well as its photocatalytic performance. First, the TiO<sub>2</sub> anatase structure was investigated at the DFT/B3LYP level of theory using a Gaussian type of basis set. The dynamic stability of the (101) surface was thoroughly examinate by modeling it within a mono and triple layers. Thereafter, their IR and Raman spectra were simulated by using the Coupled Perturbed Hartree–Fock or Kohn–Sham approach (CPHF/KS). These slab models are found to be dynamically stable, exhibiting an indirect band gap value of 2.43&#xa0;eV for the monolayer and 4.27&#xa0;eV for the triple-layers. Second, TiO<sub>2</sub> nanotubes were synthesized via the electrochemical anodization technique and were analysed structurally via XRD and SEM, optically via diffuse reflectivity and photoluminescence and vibrationally using Raman spectroscopy. The results demonstrated a well-structured anatase phase along with low charge carrier recombination and a strong UV absorbance. Finally, photocatalytic removal of the Black Amido (BA) azo dye in the presence of prepared TiO<sub>2</sub> nanotubes catalyst revealed a high photo-degradation efficiency under UV irradiation which matches a non-linear pseudo-first-order kinetics model with a rate&#xa0;constant <i>k</i> = 0.0042&#xa0;min⁻<sup>1</sup>. The study showcases the synergy between theoretical modelling and experimental validation for enhancing photocatalytic performance of the nanotubes.</p> Graphical abstract <p></p>

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Photocatalytic removal of Black amido organic contaminant on TiO2 nanotubes. A correlation with studies using density functional theory

  • 期刊论文

  • 发表日期：

    2026年3月13日

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  • S. Toumi,
  • S. Sahel,
  • T. Larbi,
  • K. Doll,
  • A. Hajjaji,
  • M. Amlouk

摘要

The present work combines the density functional theory (DFT) and experimental approaches used to investigate the structural and dynamic properties of titanium dioxide (TiO2) nanotubes in as well as its photocatalytic performance. First, the TiO2 anatase structure was investigated at the DFT/B3LYP level of theory using a Gaussian type of basis set. The dynamic stability of the (101) surface was thoroughly examinate by modeling it within a mono and triple layers. Thereafter, their IR and Raman spectra were simulated by using the Coupled Perturbed Hartree–Fock or Kohn–Sham approach (CPHF/KS). These slab models are found to be dynamically stable, exhibiting an indirect band gap value of 2.43 eV for the monolayer and 4.27 eV for the triple-layers. Second, TiO2 nanotubes were synthesized via the electrochemical anodization technique and were analysed structurally via XRD and SEM, optically via diffuse reflectivity and photoluminescence and vibrationally using Raman spectroscopy. The results demonstrated a well-structured anatase phase along with low charge carrier recombination and a strong UV absorbance. Finally, photocatalytic removal of the Black Amido (BA) azo dye in the presence of prepared TiO2 nanotubes catalyst revealed a high photo-degradation efficiency under UV irradiation which matches a non-linear pseudo-first-order kinetics model with a rate constant k = 0.0042 min⁻1. The study showcases the synergy between theoretical modelling and experimental validation for enhancing photocatalytic performance of the nanotubes.

Graphical abstract