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Understanding competitive Cu and Zn adsorption onto functionalized cellulose fiber via experimental and theoretical approach. | LitMetric

Amidoxime groups were successfully introduced to develop a novel amidoxime-functionalized cellulose fiber (AO-Cell) for absorptive removal of heavy metal ions in wastewater. The chemical structure, and the competitive adsorption of Cu and Zn by AO-Cell were investigated by experiments study, Density functional theory (DFT) and molecular dynamic (MD) simulation. The results showed the N and O atoms in the amidoxime group can spontaneously interact with Cu and Zn through sharing long pair electrons to generate stable coordination structure, which was the dominant adsorption mechanism. Besides, the enlarged surface area, improved hydrophilicity and dispersion offered by AO-Cell facilitate the adsorption process by increasing the accessibility of absorption sites. As results of these synergetic modification, AO-Cell can remain effective in a wide pH range (1-6) and reach adsorption equilibrium within 60 min. At optimal conditions, the achieved theoretical adsorption capacity is as high as 84.81 mg/g for Cu and 61.46 mg/g for Zn in the solution with multiple ions. The competition between Cu and Zn in occupying the absorption sites arises from the difference in the metallic ion affinity and covalent index with the adsorbent as demonstrated by the MD analysis. Importantly, AO-Cell demonstrated favorable recyclability after up to 10 adsorption-desorption cycles.

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http://dx.doi.org/10.1016/j.ijbiomac.2024.132782DOI Listing

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