TiO₂-modified activated carbon for pharmaceutical contaminant removal: experimental and in-silico insights using density functional theory
Journal
Journal of Environmental Health Science and Engineering
Journal Volume
23
Journal Issue
2
Start Page
40
ISSN
2052336X
Date Issued
2025-12
Author(s)
Suanon, Fidèle
Kanhounnon, Wilfried G.
Hounfodji, Jean Wilfried
Kiki, Claude
Zeng, Qiaoting
Kpotin, Gaston
Yete, Pelagie
Tometin, Lyde Arsène Sewedo
Atohoun, Yacolé Guy Sylvain
Mama, Daouda
Qian, Sun
Abstract
Mitigating the pollution of water by emerging contaminants (ECs) presents a critical environmental challenge that demands innovative, effective, cost-efficient, and sustainable strategies. In this study, the potential of TiO₂-modified activated carbon (AC) for the sequestration of ECs from water was evaluated through a combined experimental and in silico approach, using molecular modeling based on density functional theory (DFT). Unmodified AC removed 67.76–82.09% of ECs such as carbamazepine, flumequine, clarithromycin, azithromycin, and roxithromycin, and 44.54–52.27% of sulfamerazine, sulfamethoxazole, sulfamonomethoxine, trimethoprim, and levofloxacin. Incorporating TiO₂ and utilizing sunlight improved removal efficiencies to 93.09–99.91%. The hydrophobicity of contaminants significantly influenced adsorption. Kinetic and isotherm analyses indicated chemical interaction-driven, monolayer adsorption, with the Langmuir model fitting best (R² = 0.9856–0.9975). Textural analysis of TiO₂–AC (10% TiO₂) revealed a surface area of 557.72 m²·g⁻¹ and a pore volume of 0.317 cm³·g⁻¹, supporting its high adsorption potential. Fourier transform infrared spectroscopy and molecular modeling identified functional groups facilitating adsorption, while DFT provided insights into energetic and non-covalent interactions (NC-interaction) including hydrogen bonding, van der Waals forces (VDW-forces), and charge transfer that occur during the process. TiO₂-modified AC demonstrates high efficiency for pharmaceutical removal from water, highlighting great promise as a sustainable and advanced adsorbent material, offering practical solutions for tackling diverse water pollution challenges.
Subjects
Density functional theory (DFT)
Emerging contaminants
Pharmaceutical adsorption
TiO₂–activated carbon
Water treatment
SDGs
Publisher
Springer Science and Business Media Deutschland GmbH
Type
journal article