Jing, Yi, Zhang, Liyuan, Lei, Ting, Hou, Bo  ORCID: https://orcid.org/0000-0001-9918-8223, Wang, Jianan, Yan, Wei, Feng, Jiangtao, Liu, Yonghong and Wang, Ning
2026.
Unraveling the respective roles of functional groups in PANI/TiO2 for targeted pollutant removal: a molecular-level insight.
Journal of Colloid and Interface Science
721
, 140763.
10.1016/j.jcis.2026.140763
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Abstract
Organic-inorganic composite materials, such as PANI/TiO2, have shown great potential in water purification. However, the specific mechanism of the interface functional groups in the adsorption of pollutants at the molecular level has not been fully elucidated. This paper proposes a molecular group-directed masking strategy to systematically analyze the adsorption contributions of each functional site in the PANI/TiO2 platform. We designed a series of TiO2 with specific surface groups (-OH, -NO2, -COOH) and structurally clear aniline oligomers as model probes to selectively mask or separate the key functional groups of the composite material. Comparative studies on the adsorption of five representative pollutants – Methylene blue (MB), acid red G (ARG), hexavalent chromium (HCrO4−), pentavalent antimony (SbO2+), and phosphate (H2PO4−) - revealed different site-specific adsorption mechanisms. The hydroxyl groups on the TiO₂ surface significantly enhanced the adsorption of MB through hydrogen bonds, while the Ti sites dominated the adsorption of phosphate and Sb(V), and the spatial steric hindrance effect of the organic surface groups selectively inhibited the binding of Sb(V). For the PANI component, the terminal amino groups were crucial for the removal of ARG, and the quinone imine nitrogen served as the main coordination site for Sb(V). The adsorption of MB was mainly controlled by π-π interactions and hydrophobic interactions, while the Nsingle bondH groups in PANI participated in the redox reaction of Cr(VI) to Cr(III). By quantitatively correlating the functional groups with the specific adsorption mechanisms of pollutants, this study surpasses empirical performance evaluations and establishes a site-resolved, group-directed framework for understanding the interfacial cooperativity in composite adsorbents. The insights and methods proposed in this paper provide a reasonable theoretical basis for the targeted design of high-performance PANI/TiO2-based materials for complex industrial wastewater treatment
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Schools > Physics and Astronomy |
| Additional Information: | RRS applied (AB 21/05/2026) |
| Publisher: | Elsevier |
| ISSN: | 0021-9797 |
| Date of First Compliant Deposit: | 20 May 2026 |
| Date of Acceptance: | 16 May 2026 |
| Last Modified: | 18 Aug 2026 08:44 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/187136 |
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