ArticleScientific reports2026
Design and implementation of Cs/GO/TiO
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The persistent presence of sulfamethoxazole (SMX), a widely used antibiotic, in aquatic environments poses significant ecological and health risks. This issue stems largely from its incomplete removal by conventional wastewater treatment processes. In this study, density functional theory (DFT) calculations were employed to investigate the adsorption behavior of hydrated SMX on chitosan/graphene oxide/titanium dioxide (Cs/GO/TiO2) composites. Two adsorption configurations were examined: interaction via the amine (–NH2) group of chitosan and coordination between the isoxazole nitrogen of SMX and TiO2. Electronic and topological properties were analyzed using total dipole moment (TDM), HOMO–LUMO energy gap (ΔE), molecular electrostatic potential (MESP), global reactivity descriptors (GRDs), density of states (TDOS/PDOS/OPDOS), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) analyses. The results reveal increased polarity, reduced energy gaps, and notable charge redistribution upon adsorption. The calculated adsorption energies (–2.31 eV and − 3.69 eV) indicate energetically favorable interactions, with relative stability depending on the adsorption site. These findings provide atomic-level insight into SMX–composite interactions and highlight the potential role of Cs/GO/TiO₂ composites in adsorption-based removal of antibiotic contaminants.
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