Titanium dioxide (TiO₂) and related doped nanocomposites (Sr/TiO₂, Ru/TiO₂, and Sr-Ru/TiO₂) were synthesized using the incipient wetness impregnation method. The structural and morphological characteristics of the prepared samples were analyzed using X-ray diffraction (XRD) and scanning electron microscopy (SEM). The obtained data confirm that the physical nature of the dopant ions plays a vital role in determining the grain size and surface texture of TiO₂-based nanocomposites. The optical properties were examined in the 300–800 nm range using UV–Vis spectrophotometry, revealing a significant enhancement in light absorption. The optical band gap energy decreased from 3.29 eV (pure TiO₂) to 1.55 eV (Sr-Ru/TiO₂), improving the optical resistance. Meanwhile, refractive index, lattice dielectric constant and optical conductivity increased with the combination of Ru-Sr/TiO2 exhibiting the highest values. Monte Carlo and molecular dynamics simulations were employed to examine the adsorption mechanisms of 2-chlorophenol adsorption on the TiO₂ (110) surface. The simulations revealed the highest interaction energies for the Srsingle bondRu co-doped composition, indicating improved adsorption capability. The results demonstrate that Srsingle bondRu co-doping effectively modifies the electronic structure and surface reactivity of TiO₂, suggesting that Srsingle bondRu co-doped TiO₂ nanocomposites is promising for potential range of optical and pollutant adsorption applications.
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