article · Analytica—A Journal of Analytical Chemistry and Chemical Analysis
Mercury pollution in water threatens human health and ecosystems, requiring robust treatment methods. This study evaluated the physicochemical properties and mercury-binding performance of three synthesised polymers: polyamidoamine (PAMAM), polyaniline (PANI), and polyethersulfone (PES), combining experimental characterisation with density functional theory (DFT) modelling. Experimental analysis demonstrated that PAMAM contains dense functional groups beneficial for chelation, whereas the semi-crystalline structure of PANI aids metal binding. DFT calculations revealed that PAMAM possesses the narrowest energy gap, leading to superior reactivity and the most stable single-ion mercury complex. Conversely, PES interacted more strongly at higher mercury concentrations to yield stable multi-ion complexes. Overall, nitrogen-rich functional groups and aromatic structures proved vital for mercury capture, showing that these conductive polymer materials provide a viable basis for designing targeted adsorbents to remediate industrial wastewater.
Mercury contamination in aquatic systems presents severe risks to human health and natural ecosystems. Understanding how specific molecular features, such as nitrogen-rich groups and aromatic structures, influence mercury capture allows scientists to design more effective polymer materials. This computational and experimental screening offers clear guidance for engineering specialised water treatment materials to neutralise toxic industrial effluents before they reach public waterways.
The findings could enable the development of specialised adsorbents and electronic sensors for mercury detection and remediation in industrial wastewater. Potential end users include water utility operators, industrial effluent processors, and environmental monitoring firms. At present, this work represents early-stage materials discovery and computational validation: practical application will require further testing under complex, real-world effluent conditions, scalable synthesis, and device or filter integration.
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Mercury contamination in aquatic environments poses significant risks to ecosystems and human health, underscoring the need for effective remediation technologies. This research examines the physicochemical properties of the synthesised polymer materials, and DFT calculations were used as an initial step for material development to validate our experimental outcomes for the prepared polymers: polyaniline (PANI), polyethersulfone (PES), and polyamidoamine (PAMAM). Furthermore, DFT studies were used to elucidate structure–property relationships in polymers, serving as performance predictors for mercury adsorption and selectivity, as well as for their applicability in electronic sensors. The characterisation techniques indicated the high functional group densities of PAMAM dendrimers for effective chelation, while the semi-crystalline structure of PANI improves metal binding. DFT calculations reveal that PAMAM exhibits the smallest HOMO–LUMO energy gap, indicating a high reactivity towards mercury ions. Binding energies indicate that PAMAM forms the most stable single-ion complex; PAM1Hg (0.242 eV, 23.37 kJ mol−1), whereas PES exhibits enhanced interaction at elevated mercury concentrations, resulting in stable multi-Hg complexes, PES3Hg (0.136 eV, 13.13 kJ/mol). The findings indicate that nitrogen-rich functional groups and aromatic systems play a crucial role in mercury binding, highlighting the promise of conductive polymers for creating effective adsorbents aimed at mercury remediation in industrial wastewater.
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DOI: 10.3390/analytica7030055
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